21 AcNH2 ... AcNH2From Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: 2 h-bond Structure:
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C -1.309749745 1.180176173 -0.025170341 O -0.725300438 2.155147669 0.452713346 N -0.665621156 0.095054696 -0.491994491 H 0.354582662 0.051448166 -0.459309217 H -1.183627037 -0.673599692 -0.870756096 C -2.816719340 1.155998649 -0.110605975 H -3.220628949 1.262541455 0.893082386 H -3.209427538 0.248634016 -0.561900090 H -3.143158132 2.016595633 -0.688893115 C 2.779601828 1.063885684 0.134357240 O 2.195180065 0.089865248 -0.345373726 N 2.135514264 2.148628907 0.602203794 H 1.115408896 2.193066691 0.567902477 H 2.653538330 2.916590107 0.982324444 C 4.286601010 1.088170064 0.219582325 H 4.678472074 1.987819580 0.686766335 H 4.690157204 1.000625027 -0.786197984 H 4.614379772 0.217595160 0.781762663 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -16.265 | |
| CCSD(T)/CBS(haTZ) | yes | -16.434 | |
| CCSD(T)/CBS(haD->TZ) | yes | -16.525 | |
| MP2/cc-pVTZ | yes | -14.626 | |
| MP2/aug-cc-pVDZ | yes | -14.406 | |
| MP2/CBS | yes | -16.122 | |
| MP2C/CBS | yes | -16.167 | |
| SCS-MP2/CBS | yes | -14.706 | |
| SCS-MI-MP2/CBS | yes | -16.075 | |
| DW-MP2/CBS | yes | -16.122 | |
| MP3/CBS | yes | -16.365 | |
| MP2.5/CBS | yes | -16.244 | |
| CCSD/CBS | yes | -15.598 | |
| SCS-CCSD/CBS | yes | -15.694 | |
| SCS-MI-CCSD/CBS | yes | -16.221 |