16 Peptide ... WaterFrom 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: h-bond Structure:
15
C -0.724304641 -0.704935825 2.283867859 H 0.335318283 -0.629943250 2.053182351 H -0.951696658 -1.711989614 2.625651462 H -0.969627843 -0.022079551 3.093765375 C -1.614935007 -0.387429252 1.104068969 O -2.837323872 -0.415022087 1.194132775 N -0.953420370 -0.076404425 -0.040819796 H 0.053808603 -0.075566509 -0.036640221 C -1.658123974 0.250093582 -1.258553059 H -2.720371971 0.176944439 -1.046652698 H -1.430304932 1.262962631 -1.588093844 H -1.405626109 -0.444335178 -2.058583584 O 2.102777071 -0.058406974 -0.155076686 H 2.667754355 -0.771365595 -0.460276092 H 2.682528689 0.705786590 -0.131178192 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -5.124 | |
| CCSD(T)/CBS(haTZ) | yes | -5.167 | |
| CCSD(T)/CBS(haD->TZ) | yes | -5.199 | |
| MP2/cc-pVTZ | yes | -4.856 | |
| MP2/aug-cc-pVDZ | yes | -4.63 | |
| MP2/CBS | yes | -5.148 | |
| MP2C/CBS | yes | -5.167 | |
| SCS-MP2/CBS | yes | -4.61 | |
| SCS-MI-MP2/CBS | yes | -5.016 | |
| DW-MP2/CBS | yes | -5.147 | |
| MP3/CBS | yes | -5.072 | |
| MP2.5/CBS | yes | -5.11 | |
| CCSD/CBS | yes | -4.886 | |
| SCS-CCSD/CBS | yes | -5.02 | |
| SCS-MI-CCSD/CBS | yes | -5.158 |