16 borane ... 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: dispersion Structure:
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C 0.003460000 0.000000000 1.380452080 H 0.848496350 0.000000000 0.689586510 H 0.395133330 0.000000000 2.395849350 H -0.602684470 -0.889942990 1.224826740 H -0.602684470 0.889942990 1.224826740 B -0.005553170 0.000000000 -1.598879760 H 0.584551280 -1.030518000 -1.679495250 H 0.584551280 1.030518000 -1.679495250 H -1.189031480 0.000000000 -1.476772170 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.485 | |
| core correlation/CBS ( ) | yes | -0.004 | |
| relativity/aug-cc-pVQZ-DK | yes | -0.001 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.028 |