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33 Pyridine ... Ethene (2.00)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 2.0)

Tags: dispersion


Structure:

17

N    1.381382191  -0.000233477   0.131463739
C    0.679350788  -1.140239457   0.092079660
H    1.258719604  -2.054962232   0.125883611
C   -0.709722319  -1.193114069   0.006664265
H   -1.214087679  -2.148561633  -0.025308510
C   -1.421613574   0.000133427  -0.040816901
H   -2.500696146   0.000257571  -0.109169733
C   -0.709401197   1.193175380   0.006521983
H   -1.213511626   2.148747839  -0.025528309
C    0.679651666   1.139956229   0.091893028
H    1.259260730   2.054510898   0.125502478
C    0.047965716   0.666576751   6.638690603
H    0.958439719   1.226062470   6.479575760
H   -0.861581782   1.228980978   6.795651107
C    0.048298400  -0.666110549   6.638822842
H    0.959034091  -1.225193033   6.479812409
H   -0.860989694  -1.228935320   6.795911993

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.05