Pyrazine dimerMP2/CBS extrapolation: aug-cc-pVTZ to aug-cc-pVQZ, CCSD(T) correction in modified (see orig. paper) cc-pVTZ basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: MP2/cc-pVTZ Tags: Complex,S22, S26,dispersion bonded Structure:
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C -1.2471894 -1.1718212 -0.6961388 C -1.2471894 -1.1718212 0.6961388 N -0.2589510 -1.7235771 1.4144796 C 0.7315327 -2.2652221 0.6967288 C 0.7315327 -2.2652221 -0.6967288 N -0.2589510 -1.7235771 -1.4144796 H -2.0634363 -0.7223199 -1.2472797 H -2.0634363 -0.7223199 1.2472797 H 1.5488004 -2.7128282 1.2475604 H 1.5488004 -2.7128282 -1.2475604 C -0.3380031 2.0800608 1.1300452 C 0.8540254 1.3593471 1.1306308 N 1.4701787 0.9907598 0.0000000 C 0.8540254 1.3593471 -1.1306308 C -0.3380031 2.0800608 -1.1300452 N -0.9523059 2.4528836 0.0000000 H -0.8103758 2.3643033 2.0618643 H 1.3208583 1.0670610 2.0623986 H 1.3208583 1.0670610 -2.0623986 H -0.8103758 2.3643033 -2.0618643 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -6.9 | |
| CCSD(T)/CBS | yes | -4.42 |