13 ammonia ... etheneFrom 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:
10
C 0.000000000 -0.596622480 1.587222060 C 0.000000000 0.682582380 1.204946420 N 0.000000000 -0.004013790 -2.310967010 H 0.923121470 1.224236580 1.040624630 H -0.923121470 1.224236580 1.040624630 H -0.923889930 -1.137385480 1.751212810 H 0.923889930 -1.137385480 1.751212810 H -0.811225490 -0.459830600 -2.710438810 H 0.000000000 -0.222494320 -1.321281610 H 0.811225490 -0.459830600 -2.710438810 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.374 | |
| core correlation/CBS ( ) | yes | -0.007 | |
| relativity/aug-cc-pVQZ-DK | yes | -0.001 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.008 |