07 ammonia ... methaneFrom Dataset: A24 data set: accurate CCSD(T)/CBS interaction energies with further correctionsDataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ) Tags: mixed Structure:
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N -0.000000000 0.000000000 1.848336590 H 0.937309790 -0.000000000 2.232067410 H -0.468654890 -0.811734090 2.232067410 H -0.468654890 0.811734090 2.232067410 H 0.000000000 -0.000000000 -0.944971740 C 0.000000000 -0.000000000 -2.033637520 H 0.512514390 0.887700960 -2.400951250 H 0.512514390 -0.887700960 -2.400951250 H -1.025028780 0.000000000 -2.400951250 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.765 | |
| core correlation/CBS ( ) | yes | -0.008 | |
| relativity/aug-cc-pVQZ-DK | yes | 0 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.006 |