formic acid dimer (0.9)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 0.9 original H-bond distance) Tags: complex, 2 h-bond, S22x5, shifted, shorter 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 2.186205474 -1.011821594 0.000000000 O 1.746270742 -2.250342236 0.000000000 O 1.503291911 0.000000000 0.000000000 H 3.278921791 -0.971514961 0.000000000 H 0.751261211 -2.248465543 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -16.34 |