Home Features All Datasets Advanced search How to cite FAQ Contact

33 Pyridine ... Ethene (0.90)

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 0.9)

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    0.016268721   0.666423181   3.116599871
H    0.926742724   1.225908900   2.957485028
H   -0.893278777   1.228827408   3.273560375
C    0.016601405  -0.666264119   3.116732110
H    0.927337096  -1.225346603   2.957721677
H   -0.892686689  -1.229088890   3.273821261

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.89