53 Benzene ... AcNH2 (NH-pi)From 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: mixed Structure:
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C 0.855560741 0.358532444 1.049754262 H 1.513825504 0.902679557 1.712765824 C 1.342897129 -0.675378664 0.251157396 H 2.392883841 -0.933344720 0.281963052 C 0.477806611 -1.376701096 -0.587815766 H 0.856083995 -2.178907525 -1.206824282 C -0.874829828 -1.042556145 -0.630451783 H -1.545405726 -1.585700140 -1.282416138 C -1.362397293 -0.007013909 0.165846446 H -2.411571021 0.253467233 0.130778851 C -0.498444041 0.693156951 1.006991986 H -0.866110898 1.490339889 1.638036962 C 0.081929372 0.497530723 4.804728614 O 0.328418721 1.540956967 4.217489331 N -0.222117877 -0.657475814 4.153561269 H -0.196917565 -0.664491144 3.146924662 H -0.377894362 -1.512968131 4.649262980 C 0.104774072 0.402638893 6.313146086 H 1.136487873 0.486851176 6.648219880 H -0.317129839 -0.524004103 6.694171758 H -0.444690594 1.246485203 6.719916596 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -4.361 | |
| CCSD(T)/CBS(haTZ) | yes | -4.387 | |
| CCSD(T)/CBS(haD->TZ) | yes | -4.405 | |
| MP2/cc-pVTZ | yes | -3.904 | |
| MP2/aug-cc-pVDZ | yes | -4.066 | |
| MP2/CBS | yes | -4.722 | |
| MP2C/CBS | yes | -4.39 | |
| SCS-MP2/CBS | yes | -3.752 | |
| SCS-MI-MP2/CBS | yes | -4.195 | |
| DW-MP2/CBS | yes | -4.49 | |
| MP3/CBS | yes | -4.07 | |
| MP2.5/CBS | yes | -4.396 | |
| CCSD/CBS | yes | -3.843 | |
| SCS-CCSD/CBS | yes | -4.222 | |
| SCS-MI-CCSD/CBS | yes | -4.373 |