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25 benBr ... mSH 1.50

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.5)

Tags: X-bond, bromine


Structure:

18

C   -0.189833176  -0.645396435   0.069807761
C    1.121636324  -0.354065576   0.439096514
C    1.486520953   0.962572632   0.712107225
C    0.549329390   1.989209324   0.617868956
C   -0.757627135   1.681862630   0.246856908
C   -1.138190460   0.370551816  -0.028582325
Br   -2.038462778   3.070459841   0.115165429
H    1.852935245  -1.146434699   0.514119204
H    0.825048723   3.012176989   0.829385472
H    2.502259769   1.196433556   1.000317333
H   -2.157140187   0.151608161  -0.313181471
H   -0.480820487  -1.664983631  -0.142918416
S   -5.340181512   7.213811086  -1.433534824
H   -6.006529466   6.280316175  -2.118207033
C   -4.011076560   7.454819762  -2.645963210
H   -3.350315333   8.206583348  -2.223395510
H   -3.447692854   6.539062608  -2.794972194
H   -4.401262944   7.821674423  -3.589860753

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.333