57 Benzene ... Peptide (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 0.408779894 1.051025017 0.375536055 H 1.011938752 1.948545699 0.368077879 C 1.019167880 -0.199769627 0.289053431 H 2.095571302 -0.271833326 0.217190985 C 0.241722635 -1.356882700 0.296689948 H 0.715216333 -2.326588694 0.228072177 C -1.146179707 -1.264257568 0.393901978 H -1.749181865 -2.161926634 0.399409796 C -1.757277805 -0.013960230 0.482951731 H -2.833513775 0.058243677 0.559039176 C -0.979686023 1.144206527 0.472283704 H -1.454051418 2.114000878 0.537135888 C 0.245621777 1.956757594 4.256635414 H -0.112523322 2.122488437 3.243342644 H 1.270205338 2.313467160 4.338076923 H -0.358475096 2.530393423 4.954988133 C 0.208775443 0.503594482 4.672344241 O 0.493403848 0.151233065 5.810882304 N -0.163619827 -0.362122262 3.693103149 H -0.324747727 -0.004131521 2.767034809 C -0.200412700 -1.789001491 3.911190209 H -0.122325130 -1.955909027 4.981186440 H -1.135653236 -2.207352067 3.544452097 H 0.628713777 -2.292874255 3.413852777 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -5.282 | |
| CCSD(T)/CBS(haTZ) | yes | -5.258 | |
| CCSD(T)/CBS(haD->TZ) | yes | -5.255 | |
| MP2/cc-pVTZ | yes | -5.34 | |
| MP2/aug-cc-pVDZ | yes | -5.397 | |
| MP2/CBS | yes | -6.199 | |
| MP2C/CBS | yes | -5.433 | |
| SCS-MP2/CBS | yes | -4.674 | |
| SCS-MI-MP2/CBS | yes | -5.113 | |
| DW-MP2/CBS | yes | -5.441 | |
| MP3/CBS | yes | -4.651 | |
| MP2.5/CBS | yes | -5.425 | |
| CCSD/CBS | yes | -4.46 | |
| SCS-CCSD/CBS | yes | -5.234 | |
| SCS-MI-CCSD/CBS | yes | -5.349 |