2-pyridoxine ... 2-aminopyridine (1.0)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 Tags: complex, 2 h-bond, S22, S26, S22x5 Structure:
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O -1.397621000 -1.885837000 -0.367306000 N -1.464255000 0.364183000 0.019230000 C -4.185740000 0.369667000 0.036096000 C -3.483260000 1.578311000 0.250075000 C -2.117950000 1.530705000 0.233838000 C -2.077383000 -0.863749000 -0.189941000 C -3.515603000 -0.805195000 -0.175759000 H -5.267804000 0.370743000 0.041142000 H -3.992033000 2.512756000 0.421441000 H -1.492920000 2.398410000 0.388502000 H -4.040123000 -1.734845000 -0.337927000 H -0.426527000 0.361213000 0.007354000 N 1.432762000 0.363970000 -0.015951000 C 2.115420000 -0.780345000 0.168110000 C 3.523759000 -0.801610000 0.154503000 C 4.218590000 0.373578000 -0.052593000 C 3.509971000 1.561501000 -0.244976000 C 2.128014000 1.495332000 -0.217537000 H 4.045921000 -1.736136000 0.307688000 H 5.299943000 0.366601000 -0.066335000 H 4.011092000 2.502431000 -0.413005000 H 1.533988000 2.389384000 -0.367057000 N 1.388312000 -1.908304000 0.419815000 H 1.869471000 -2.781277000 0.294038000 H 0.408907000 -1.907994000 0.130086000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -16.7 |