58 Pyridine ... Pyridine (CH-N)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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N -0.941211241 0.790041357 0.011718907 C -0.922755241 -0.552378143 0.035378753 H 0.057240512 -1.015588001 0.051354911 C -2.076519070 -1.333018128 0.039290353 H -1.996528949 -2.410585726 0.058877202 C -3.316312937 -0.703339547 0.017599046 H -4.231574887 -1.279084289 0.019793768 C -3.348895280 0.687018806 -0.007085956 H -4.285444142 1.226104547 -0.024658994 C -2.143103821 1.382633563 -0.008890049 H -2.138099744 2.465652585 -0.027782973 N 2.533211285 -0.950029301 0.042517891 C 3.734990101 -1.543205537 0.044597731 H 3.729766249 -2.626167990 0.066486897 C 4.940926338 -0.848246979 0.020596351 H 5.877364664 -1.387782157 0.023690359 C 4.908608730 0.542057478 -0.007150359 H 5.823983667 1.117308529 -0.026331869 C 3.668928399 1.172343609 -0.009627465 H 3.589155668 2.249902187 -0.030716029 C 2.515014828 0.392333988 0.015566203 H 1.535104428 0.855996570 0.013903358 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -4.146 | |
| CCSD(T)/CBS(haTZ) | yes | -4.205 | |
| CCSD(T)/CBS(haD->TZ) | yes | -4.237 | |
| MP2/cc-pVTZ | yes | -3.772 | |
| MP2/aug-cc-pVDZ | yes | -3.817 | |
| MP2/CBS | yes | -4.367 | |
| MP2C/CBS | yes | -4.178 | |
| SCS-MP2/CBS | yes | -3.576 | |
| SCS-MI-MP2/CBS | yes | -3.915 | |
| DW-MP2/CBS | yes | -4.244 | |
| MP3/CBS | yes | -3.727 | |
| MP2.5/CBS | yes | -4.047 | |
| CCSD/CBS | yes | -3.688 | |
| SCS-CCSD/CBS | yes | -4.014 | |
| SCS-MI-CCSD/CBS | yes | -4.152 |