formic acid dimer (1.5)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVTZ basis setFrom Dataset: S22x5: S22 in nonequilibrium geometries Dataset reference: L. Gráfová, M. Pitoňák, J. Řezáč, P. Hobza; J. Chem. Thory Comput. 2010, ASAP article Optimization level: CCSD(T)/cc-pVTZ (shifted in H-bond axis to 1.5 original H-bond distance) Tags: complex, 2 h-bond, S22x5, shifted, longer Structure:
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C -1.434944263 -1.236643950 0.000000000 O -0.995009531 0.001876693 0.000000000 O -0.752030700 -2.248465543 0.000000000 H -2.527660580 -1.276950582 0.000000000 H 0.000000000 0.000000000 0.000000000 C 3.188400082 -1.011821594 0.000000000 O 2.748465350 -2.250342236 0.000000000 O 2.505486519 0.000000000 0.000000000 H 4.281116399 -0.971514961 0.000000000 H 1.753455819 -2.248465543 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.24 |