2-pyridoxine ... 2-aminopyridine (1.5)MP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in modified (see orig. paper) 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: MP2/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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O -0.969652624 -2.245611164 -0.386822525 N -1.037789793 0.004508753 -0.001131127 C -3.759261297 0.014028068 -0.018375760 C -3.057727058 1.221631156 0.204402100 C -1.692392879 1.172000703 0.205277859 C -1.650068007 -1.222514751 -0.217981663 C -3.088264390 -1.161828225 -0.221825966 H -4.841300764 0.016708498 -0.026892047 H -3.567221821 2.156831083 0.369386687 H -1.068064568 2.038779450 0.367771502 H -3.612088503 -2.090701001 -0.390563867 H 0.000000000 0.000000000 0.000000000 N 2.789155642 0.000000000 0.000000000 C 3.467755685 -1.145324213 0.192591910 C 4.876121529 -1.168677470 0.196637005 C 5.575235258 0.005477083 -0.001723239 C 4.870845243 1.194447664 -0.202961469 C 3.488556297 1.130328028 -0.192845808 H 5.394936390 -2.103975233 0.356345736 H 6.656664022 -0.003103367 -0.001911235 H 5.375427423 2.134632052 -0.364687797 H 2.897777214 2.025258423 -0.349790900 N 2.735878453 -2.272201547 0.435153550 H 3.217281176 -3.145888174 0.315408858 H 1.760183196 -2.270442069 0.133172072 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.18 |