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65 Pyridine ... Ethyne (1.00)

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 1.0)

Tags: mixed


Structure:

15

N   -0.083032490   0.000714589   1.055199987
C   -0.202853764  -1.141725850   0.364933690
H   -0.098485626  -2.055097952   0.937432624
C   -0.446781438  -1.191763671  -1.004512261
H   -0.533649208  -2.145855109  -1.504171553
C   -0.574682087   0.003439534  -1.704309480
H   -0.763683910   0.004480103  -2.768726700
C   -0.453456753   1.197242545  -1.000916473
H   -0.545630798   2.152272643  -1.497795085
C   -0.209311108   1.144507590   0.368367296
H   -0.110167072   2.056697259   0.943573961
C    0.474062296  -0.006109779   5.557910955
H    0.589472340  -0.005535587   6.612924777
C    0.341992533  -0.006659514   4.351663655
H    0.223844417  -0.006397086   3.287158181

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.99