11 F3ben ... ben 0.85From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.85) Tags: stack, fluorine Structure:
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F -1.914074031 -1.171208027 -0.110672709 H -2.180664731 1.398938308 -0.409375369 C 0.373446598 -0.776856318 0.213048434 C -0.901105553 -0.295713511 -0.038342168 C -1.178590841 1.051075840 -0.215317349 C -0.111215305 1.930588158 -0.127725254 C 1.187438475 1.517317904 0.123482484 C 1.394209663 0.156584712 0.290367081 F -0.346665186 3.242328465 -0.288420034 H 2.000411788 2.222856141 0.189254724 H 0.559538929 -1.828333656 0.360285918 F 2.639006191 -0.274021355 0.541291643 H -1.899860010 -2.259358467 2.765489689 H -2.366621504 0.164025905 2.586228643 C 0.210448920 -1.989250472 3.077360568 C -1.092870161 -1.545466795 2.858706936 C -1.355561839 -0.180251563 2.757200232 C -0.316011493 0.740908518 2.874996010 C 0.987027617 0.296319723 3.093010173 C 1.250698195 -1.068680909 3.194708037 H -0.520087207 1.800223431 2.795428843 H 1.794349255 1.010631673 3.182863053 H 0.414286218 -3.048499852 3.158948763 H 2.262222937 -1.412566832 3.362250802 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | 1.517 |