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45 Ethyne ... Pentane (1.05)

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 1.05)

Tags: dispersion


Structure:

21

C   -0.606189355   0.055874063   0.589004905
H   -1.668036669   0.055776239   0.589011619
C    0.605848727   0.055540867   0.589266243
H    1.667678172   0.054863283   0.589727942
C   -2.530394493  -0.350545294   4.383134823
H   -2.538761122  -1.012498829   3.516724234
H   -2.582312823  -0.976814509   5.273725597
H   -3.432809115   0.258358764   4.350373198
C   -1.269862367   0.504055424   4.394204093
H   -1.286514034   1.177054647   5.254613213
H   -1.244595379   1.138271433   3.505407984
C    0.000056253  -0.334275578   4.434659427
H    0.000058985  -0.952065225   5.337720825
H    0.000123347  -1.022574734   3.585418238
C    1.269954811   0.504100493   4.394290968
H    1.286582636   1.177067607   5.254712272
H    1.244809893   1.138272810   3.505489775
C    2.530477304  -0.350536087   4.383344554
H    2.538857070  -1.012518841   3.516965478
H    3.432856074   0.258395254   4.350618191
H    2.582294534  -0.976750824   5.273978099

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.68