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56 Benzene ... MeNH2 (NH-pi) (1.50)

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 1.5)

Tags: mixed


Structure:

19

C    0.692315234   1.088292040   0.324841241
H    1.281948804   1.991946780   0.252515784
C    1.318187219  -0.156870079   0.286896073
H    2.393143372  -0.219476358   0.188406812
C    0.558018413  -1.321950449   0.381399863
H    1.043919224  -2.287573802   0.357615421
C   -0.827552361  -1.241421869   0.511685015
H   -1.416700950  -2.145251521   0.585339272
C   -1.453411383   0.003671449   0.548381072
H   -2.528232546   0.065702716   0.649842537
C   -0.693460943   1.168401084   0.456229070
H   -1.178735338   2.134409890   0.485726845
N    0.128668084  -0.358196425   5.350001042
H    0.263286441  -0.314155923   4.346929685
H    0.270160655   0.586950311   5.682473319
C   -1.247431391  -0.764579834   5.627436834
H   -1.405307957  -0.793126841   6.703992370
H   -2.018733578  -0.124199045   5.187317836
H   -1.402123372  -1.774147636   5.251815134

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.94