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  • A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections(Unit: kcal/mol)
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Jan Řezáč, Pavel Hobza

A set of 24 small noncovalent complexes featuring a variety of interaction motifs. The geometries had been optimized at the CCSD(T)/CBS level. CCSD(T) interaction energies had been extrapolated from a series of aug-cc-pV(T,Q,5) basis sets. The contributions of core correlation and scalar relativistic effects (4th order DKH amiltonian) had been determined at CCSD(T) level. Finally, an estimate of higher-order contributions to correlation energy had been calculated using CCSDT(Q) in 6-31G**(0.25,0.15) basis set.
    system name
    optimization level
    CCSD(T) /CBS CPCCSD(T) /CBS CP
    CCSDT(Q) correction /6-31G**(0.25,0.15) CPCCSDT(Q) correction /6-31G**(0.25,0.15) CP
    core correlation /CBS CPcore correlation /CBS( ) CP
    relativity /aug-cc-pVQZ-DK CPrelativity /aug-cc-pVQZ-DK CP
    01 water ... ammonia
    CCSD(T)/CBS CP
    		 -6.493 0.001 -0.041 0.009
    02 water dimer
    CCSD(T)/CBS CP
    		 -5.006 0.012 -0.032 0.013
    03 HCN dimer
    CCSD(T)/CBS CP
    		 -4.745 0.007 -0.018 0.007
    04 HF dimer
    CCSD(T)/CBS CP
    		 -4.581 0.017 -0.025 0.017
    05 ammonia dimer
    CCSD(T)/CBS CP
    		 -3.137 -0.004 -0.017 0.001
    06 HF ... methane
    CCSD(T)/CBS CP
    		 -1.654 -0.006 -0.02 0.002
    07 ammoia ... methane
    CCSD(T)/CBS CP
    		 -0.765 -0.006 -0.008 0
    08 water ... methane
    CCSD(T)/CBS CP
    		 -0.663 -0.002 -0.006 0
    09 formaldehyde dimer
    CCSD(T)/CBS CP
    		 -4.554 0.075 -0.004 0.009
    10 water ... ethene
    CCSD(T)/CBS CP
    		 -2.557 -0.007 -0.014 0
    11 formaldehyde ... ethene
    CCSD(T)/CBS CP
    		 -1.621 -0.002 -0.006 0
    12 ethyne dimer
    CCSD(T)/CBS CP
    		 -1.524 -0.005 -0.005 -0.003
    13 ammonia ... ethene
    CCSD(T)/CBS CP
    		 -1.374 -0.008 -0.007 -0.001
    14 ethene dimer
    CCSD(T)/CBS CP
    		 -1.09 -0.016 -0.003 -0.001
    15 methane ... ethene
    CCSD(T)/CBS CP
    		 -0.502 -0.007 -0.003 0
    16 borane ... methane
    CCSD(T)/CBS CP
    		 -1.485 -0.028 -0.004 -0.001
    17 methane ... ethane
    CCSD(T)/CBS CP
    		 -0.827 -0.009 0 -0.001
    18 methane ... ethane
    CCSD(T)/CBS CP
    		 -0.607 -0.007 0 -0.001
    19 methane dimer
    CCSD(T)/CBS CP
    		 -0.533 -0.006 0.001 0
    20 Ar ... methane
    CCSD(T)/CBS CP
    		 -0.405 0 -0.002 -0.002
    21 Ar ... ethene
    CCSD(T)/CBS CP
    		 -0.364 -0.001 -0.002 -0.002
    22 ethene ... ethyne
    CCSD(T)/CBS noCP
    		 0.821 -0.027 -0.011 0.001
    23 ethene dimer
    CCSD(T)/CBS noCP
    		 0.934 -0.025 -0.012 0.001
    24 ethyne dimer
    CCSD(T)/CBS noCP
    		 1.115 -0.031 -0.011 0.001

    01 water ... ammonia

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: 1 h-bond, OH-N


    Structure: 

    7

    O    0.000000000  -0.057865710  -1.479793030
    H    0.000000000   0.822933840  -1.855414740
    H    0.000000000   0.079495670  -0.519342530
    N    0.000000000   0.014363940   1.464546280
    H    0.000000000  -0.981048570   1.653447790
    H   -0.813483510   0.398767760   1.929340490
    H    0.813483510   0.398767760   1.929340490

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -6.493
    core correlation/CBS ( )
    yes
    -0.041
    relativity/aug-cc-pVQZ-DK
    yes
    0.009
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    0.001

    02 water dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: 1 h-bond, OH-O


    Structure: 

    6

    O   -0.066999140   0.000000000   1.494354740
    H    0.815734270   0.000000000   1.865866390
    H    0.068855100   0.000000000   0.539142770
    O    0.062547750   0.000000000  -1.422632080
    H   -0.406965400  -0.760178410  -1.771744500
    H   -0.406965400   0.760178410  -1.771744500

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -5.006
    core correlation/CBS ( )
    yes
    -0.032
    relativity/aug-cc-pVQZ-DK
    yes
    0.013
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    0.012

    03 HCN dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: 1 h-bond, CH-N


    Structure: 

    6

    H    0.000000000   0.000000000   3.855213060
    C    0.000000000   0.000000000   2.786499760
    N    0.000000000   0.000000000   1.631507910
    H    0.000000000   0.000000000  -0.593774920
    C    0.000000000   0.000000000  -1.668098240
    N    0.000000000   0.000000000  -2.825250560

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -4.745
    core correlation/CBS ( )
    yes
    -0.018
    relativity/aug-cc-pVQZ-DK
    yes
    0.007
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    0.007

    04 HF dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: 1 h-bond, FH-F


    Structure: 

    4

    H    0.000000000   0.802679820   1.695293290
    F    0.000000000  -0.045966660   1.340348180
    H    0.000000000  -0.120407870  -0.490828400
    F    0.000000000   0.009769450  -1.404249780

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -4.581
    core correlation/CBS ( )
    yes
    -0.025
    relativity/aug-cc-pVQZ-DK
    yes
    0.017
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    0.017

    05 ammonia dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: 2 h-bonds, NH-N


    Structure: 

    8

    N   -0.049981290  -1.587093230   0.000000000
    H    0.122962650  -2.168460180   0.811059760
    H    0.122962650  -2.168460180  -0.811059760
    H    0.659885800  -0.862352980   0.000000000
    N    0.049981290   1.587093230   0.000000000
    H   -0.122962650   2.168460180   0.811059760
    H   -0.659885800   0.862352980   0.000000000
    H   -0.122962650   2.168460180  -0.811059760

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -3.137
    core correlation/CBS ( )
    yes
    -0.017
    relativity/aug-cc-pVQZ-DK
    yes
    0.001
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.004

    06 HF ... methane

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: induction


    Structure: 

    7

    C    0.000000000  -0.000000000   1.770716090
    H    0.515933780  -0.893623520   1.420250610
    H   -0.000000000   0.000000000   2.858058590
    H    0.515933780   0.893623520   1.420250610
    H   -1.031867560   0.000000000   1.420250610
    H   -0.000000000   0.000000000  -0.548773280
    F   -0.000000000   0.000000000  -1.468032560

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -1.654
    core correlation/CBS ( )
    yes
    -0.02
    relativity/aug-cc-pVQZ-DK
    yes
    0.002
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.006

    07 ammonia ... methane

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: mixed


    Structure: 

    9

    N   -0.000000000   0.000000000   1.848336590
    H    0.937309790  -0.000000000   2.232067410
    H   -0.468654890  -0.811734090   2.232067410
    H   -0.468654890   0.811734090   2.232067410
    H    0.000000000  -0.000000000  -0.944971740
    C    0.000000000  -0.000000000  -2.033637520
    H    0.512514390   0.887700960  -2.400951250
    H    0.512514390  -0.887700960  -2.400951250
    H   -1.025028780   0.000000000  -2.400951250

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -0.765
    core correlation/CBS ( )
    yes
    -0.008
    relativity/aug-cc-pVQZ-DK
    yes
    0
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.006

    08 water ... methane

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: induction


    Structure: 

    8

    C    0.000690160   0.000000000  -1.999855200
    O   -0.004725530   0.000000000   1.715974660
    H    0.032118630   0.757554590   2.301720440
    H    0.032118630  -0.757554590   2.301720440
    H   -0.507417400   0.887594520  -2.372906050
    H    1.030527490   0.000000000  -2.352829820
    H   -0.013143960   0.000000000  -0.911908520
    H   -0.507417400  -0.887594520  -2.372906050

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -0.663
    core correlation/CBS ( )
    yes
    -0.006
    relativity/aug-cc-pVQZ-DK
    yes
    0
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.002

    09 formaldehyde dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: mixed


    Structure: 

    8

    C    0.000000000   0.601239800  -1.353839760
    O    0.000000000  -0.593018140  -1.552090210
    H    0.935422500   1.174276240  -1.265151320
    H   -0.935422500   1.174276240  -1.265151320
    C    0.000000000  -0.602004760   1.552288660
    O    0.000000000   0.592386380   1.355113280
    H    0.000000000  -1.009379820   2.575246350
    H    0.000000000  -1.320029060   0.716949970

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -4.554
    core correlation/CBS ( )
    yes
    -0.004
    relativity/aug-cc-pVQZ-DK
    yes
    0.009
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    0.075

    10 water ... ethene

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: mixed


    Structure: 

    9

    C    0.010588250  -0.668062460   1.298208090
    C    0.010588250   0.668062460   1.298208090
    H    0.868632160   1.232679330   0.954268150
    H   -0.846082850   1.232584950   1.645253850
    H   -0.846082850  -1.232584950   1.645253850
    H    0.868632160  -1.232679330   0.954268150
    H   -0.796856270   0.000000000  -2.509110380
    O    0.043474450   0.000000000  -2.048340540
    H   -0.190675460   0.000000000  -1.115769440

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -2.557
    core correlation/CBS ( )
    yes
    -0.014
    relativity/aug-cc-pVQZ-DK
    yes
    0
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.007

    11 formaldehyde ... ethene

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: mixed


    Structure: 

    10

    C    0.000000000  -0.597970890   1.477428640
    C    0.000000000   0.421311960   2.339578480
    O    0.000000000  -0.518773340  -1.828456790
    C    0.000000000   0.686162200  -1.737094120
    H    0.921133510  -1.029571020   1.106535160
    H   -0.921133510  -1.029571020   1.106535160
    H    0.000000000   1.330774740  -2.631863550
    H    0.000000000   1.189028070  -0.756454980
    H   -0.923938150   0.851248260   2.706946330
    H    0.923938150   0.851248260   2.706946330

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -1.621
    core correlation/CBS ( )
    yes
    -0.006
    relativity/aug-cc-pVQZ-DK
    yes
    0
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.002

    12 ethyne dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: mixed


    Structure: 

    8

    C    0.000000000   0.603564000  -2.181734380
    H    0.000000000   1.668475810  -2.184296100
    C    0.000000000  -0.603564000  -2.181734380
    H    0.000000000  -1.668475810  -2.184296100
    C   -0.000000000   0.000000000   1.578295130
    H   -0.000000000   0.000000000   0.511361930
    C   -0.000000000   0.000000000   2.785765430
    H   -0.000000000   0.000000000   3.850178590

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -1.524
    core correlation/CBS ( )
    yes
    -0.005
    relativity/aug-cc-pVQZ-DK
    yes
    -0.003
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.005

    13 ammonia ... ethene

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: mixed


    Structure: 

    10

    C    0.000000000  -0.596622480   1.587222060
    C    0.000000000   0.682582380   1.204946420
    N    0.000000000  -0.004013790  -2.310967010
    H    0.923121470   1.224236580   1.040624630
    H   -0.923121470   1.224236580   1.040624630
    H   -0.923889930  -1.137385480   1.751212810
    H    0.923889930  -1.137385480   1.751212810
    H   -0.811225490  -0.459830600  -2.710438810
    H    0.000000000  -0.222494320  -1.321281610
    H    0.811225490  -0.459830600  -2.710438810

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -1.374
    core correlation/CBS ( )
    yes
    -0.007
    relativity/aug-cc-pVQZ-DK
    yes
    -0.001
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.008

    14 ethene dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: mixed


    Structure: 

    12

    H    0.924445100  -1.231722210  -1.906193130
    H   -0.924445100  -1.231722210  -1.906193130
    H   -0.924445100   1.231722210  -1.906193130
    H    0.924445100   1.231722210  -1.906193130
    C    0.000000000   0.667287780  -1.905565200
    C    0.000000000  -0.667287780  -1.905565200
    H   -0.000000000   1.233449480   2.829317920
    H    0.000000000   1.225471480   0.977761990
    H   -0.000000000  -1.225471480   0.977761990
    H   -0.000000000  -1.233449480   2.829317920
    C   -0.000000000  -0.667116980   1.906010420
    C   -0.000000000   0.667116980   1.906010420

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -1.09
    core correlation/CBS ( )
    yes
    -0.003
    relativity/aug-cc-pVQZ-DK
    yes
    -0.001
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.016

    15 methane ... ethene

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: dispersion


    Structure: 

    11

    C    0.000000000   0.646343850  -1.608498150
    C    0.000000000  -0.679143550  -1.453816750
    H   -0.923999610  -1.240162230  -1.387848830
    H    0.923999610  -1.240162230  -1.387848830
    H    0.924036070   1.207376020  -1.673572850
    H   -0.924036070   1.207376020  -1.673572850
    H    0.000000000   0.082954110   1.590167110
    C    0.000000000   0.028715090   2.677117850
    H    0.888254590   0.522619900   3.066640290
    H   -0.888254590   0.522619900   3.066640290
    H    0.000000000  -1.013948000   2.989552270

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -0.502
    core correlation/CBS ( )
    yes
    -0.003
    relativity/aug-cc-pVQZ-DK
    yes
    0
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.007

    16 borane ... methane

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: dispersion


    Structure: 

    9

    C    0.003460000   0.000000000   1.380452080
    H    0.848496350   0.000000000   0.689586510
    H    0.395133330   0.000000000   2.395849350
    H   -0.602684470  -0.889942990   1.224826740
    H   -0.602684470   0.889942990   1.224826740
    B   -0.005553170   0.000000000  -1.598879760
    H    0.584551280  -1.030518000  -1.679495250
    H    0.584551280   1.030518000  -1.679495250
    H   -1.189031480   0.000000000  -1.476772170

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -1.485
    core correlation/CBS ( )
    yes
    -0.004
    relativity/aug-cc-pVQZ-DK
    yes
    -0.001
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.028

    17 methane ... ethane

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: dispersion


    Structure: 

    13

    C    0.000000000  -0.063744210   2.420540900
    C    0.000000000   0.781335720  -1.135439120
    H    0.000000000   1.021693960   2.342380380
    H    0.888283070  -0.461319110   1.933071940
    H   -0.888283070  -0.461319110   1.933071940
    H    0.000000000  -0.353636060   3.469451950
    H    0.000000000   1.374653490  -2.051144420
    H   -0.880430020   1.063105540  -0.555809180
    C    0.000000000  -0.713328900  -1.447236860
    H    0.880430020   1.063105540  -0.555809180
    H    0.000000000  -1.306418120  -0.531406930
    H   -0.881003430  -0.995330720  -2.025871540
    H    0.881003430  -0.995330720  -2.025871540

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -0.827
    core correlation/CBS ( )
    yes
    0
    relativity/aug-cc-pVQZ-DK
    yes
    -0.001
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.009

    18 methane ... ethane

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: dispersion


    Structure: 

    13

    C   -0.000000000   0.000000000  -2.858104710
    C    0.000000000  -0.000000000   0.761434050
    H    0.393047200  -0.947122290  -2.493697390
    H    0.623708370   0.813950000  -2.493697390
    H   -1.016755560   0.133172290  -2.493697390
    H    0.000000000  -0.000000000  -3.946342140
    C   -0.000000000  -0.000000000   2.288217150
    H   -0.617111930  -0.808243970   0.365715270
    H   -0.391403850   0.938556590   0.365715270
    H    1.008515770  -0.130312620   0.365715270
    H   -1.008917030   0.130312950   2.682582960
    H    0.391604180  -0.938904250   2.682582960
    H    0.617312840   0.808591300   2.682582960

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -0.607
    core correlation/CBS ( )
    yes
    0
    relativity/aug-cc-pVQZ-DK
    yes
    -0.001
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.007

    19 methane dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: dispersion


    Structure: 

    10

    C   -0.000000000   0.000000000   1.819014570
    H    0.512741150   0.888093730   1.454767430
    H    0.512741150  -0.888093730   1.454767430
    H   -1.025482300   0.000000000   1.454767430
    H    0.000000000  -0.000000000   2.907220720
    C    0.000000000  -0.000000000  -1.819014570
    H   -0.000000000   0.000000000  -2.907220720
    H   -0.512741150   0.888093730  -1.454767430
    H   -0.512741150  -0.888093730  -1.454767430
    H    1.025482300  -0.000000000  -1.454767430

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -0.533
    core correlation/CBS ( )
    yes
    0.001
    relativity/aug-cc-pVQZ-DK
    yes
    0
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.006

    20 Ar ... methane

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: dispersion


    Structure: 

    6

    C   -0.000000000   0.000000000  -2.624584280
    H    0.512867620   0.888312780  -2.261101950
    H    0.512867620  -0.888312780  -2.261101950
    H   -0.000000000   0.000000000  -3.712739280
    H   -1.025735250   0.000000000  -2.261101950
    Ar   -0.000000000   0.000000000   1.053951720

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -0.405
    core correlation/CBS ( )
    yes
    -0.002
    relativity/aug-cc-pVQZ-DK
    yes
    -0.002
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    0

    21 Ar ... ethene

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ)

    Tags: dispersion


    Structure: 

    7

    C    0.000000000   0.667180730  -2.290248250
    C    0.000000000  -0.667180730  -2.290248250
    Ar   -0.000000000   0.000000000   1.608292610
    H   -0.924007680   1.232023330  -2.289752390
    H    0.924007680   1.232023330  -2.289752390
    H   -0.924007680  -1.232023330  -2.289752390
    H    0.924007680  -1.232023330  -2.289752390

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    -0.364
    core correlation/CBS ( )
    yes
    -0.002
    relativity/aug-cc-pVQZ-DK
    yes
    -0.002
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.001

    22 ethene ... ethyne

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (Non-equilibrium geometry built from CCSD(T)/CBS optimized monomers)

    Tags: stack, nonequilibrium


    Structure: 

    10

    H   -0.923961000   1.231956000  -1.684781230
    H    0.923961000   1.231956000  -1.684781230
    H    0.923961000  -1.231956000  -1.684781230
    H   -0.923961000  -1.231956000  -1.684781230
    C    0.000000000   0.667176000  -1.684781230
    C    0.000000000  -0.667176000  -1.684781230
    H   -0.000000000  -1.667865000   1.815218770
    H   -0.000000000   1.667865000   1.815218770
    C   -0.000000000  -0.603397000   1.815218770
    C   -0.000000000   0.603397000   1.815218770

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    0.821
    core correlation/CBS ( )
    yes
    -0.011
    relativity/aug-cc-pVQZ-DK
    yes
    0.001
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.027

    23 ethene dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (Non-equilibrium geometry built from CCSD(T)/CBS optimized monomers)

    Tags: stack, nonequilibrium


    Structure: 

    12

    H   -0.923961000   1.231956000  -1.750000000
    H    0.923961000   1.231956000  -1.750000000
    H    0.923961000  -1.231956000  -1.750000000
    H   -0.923961000  -1.231956000  -1.750000000
    C    0.000000000   0.667176000  -1.750000000
    C   -0.000000000  -0.667176000  -1.750000000
    H   -0.923961000   1.231956000   1.750000000
    H    0.923961000   1.231956000   1.750000000
    H    0.923961000  -1.231956000   1.750000000
    H   -0.923961000  -1.231956000   1.750000000
    C    0.000000000   0.667176000   1.750000000
    C   -0.000000000  -0.667176000   1.750000000

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    0.934
    core correlation/CBS ( )
    yes
    -0.012
    relativity/aug-cc-pVQZ-DK
    yes
    0.001
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.025

    24 ethyne dimer

    From Dataset:  A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

    Dataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 

    Optimization level: CCSD(T)/CBS (Non-equilibrium geometry built from CCSD(T)/CBS optimized monomers)

    Tags: stack, nonequilibrium


    Structure: 

    8

    H   -0.000000000  -1.667865000  -1.750000000
    H    0.000000000   1.667865000  -1.750000000
    C   -0.000000000  -0.603397000  -1.750000000
    C    0.000000000   0.603397000  -1.750000000
    H   -0.000000000  -1.667865000   1.750000000
    H    0.000000000   1.667865000   1.750000000
    C   -0.000000000  -0.603397000   1.750000000
    C    0.000000000   0.603397000   1.750000000

    save structure as file..



    		  
    Energies: 

    method
    counterpoise corrected
    remark
    value
    CCSD(T)/CBS
    yes
    1.115
    core correlation/CBS ( )
    yes
    -0.011
    relativity/aug-cc-pVQZ-DK
    yes
    0.001
    CCSDT(Q) correction/6-31G**(0.25,0.15)
    yes
    -0.031
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