03 Water ... MeNH2From 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:
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O -0.687464896 -0.111744327 -0.019625472 H -1.046121544 0.775938208 0.012706845 H 0.274042519 0.025850654 -0.003497262 N 2.233976169 0.103182599 0.005853681 H 2.529340600 -0.449455376 -0.788937182 H 2.544056664 -0.407538492 0.822713174 C 2.893311446 1.411546564 -0.034387957 H 2.582769024 1.993271524 0.830127463 H 3.984620736 1.372251592 -0.043343626 H 2.566599174 1.947464033 -0.922211769 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -6.908 | |
| CCSD(T)/CBS(haTZ) | yes | -6.984 | |
| CCSD(T)/CBS(haD->TZ) | yes | -7.036 | |
| MP2/cc-pVTZ | yes | -6.024 | |
| MP2/aug-cc-pVDZ | yes | -6.306 | |
| MP2/CBS | yes | -7.084 | |
| MP2C/CBS | yes | -7.152 | |
| SCS-MP2/CBS | yes | -6.391 | |
| SCS-MI-MP2/CBS | yes | -6.822 | |
| DW-MP2/CBS | yes | -7.084 | |
| MP3/CBS | yes | -6.762 | |
| MP2.5/CBS | yes | -6.923 | |
| CCSD/CBS | yes | -6.595 | |
| SCS-CCSD/CBS | yes | -6.752 | |
| SCS-MI-CCSD/CBS | yes | -6.935 |