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06 MeOH ... MeNH2 (1.25)

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 1.25)

Tags: h-bond


Structure:

13

O   -0.706920192   0.045830367   0.006386104
H    0.265623615   0.071710143   0.001339293
C   -1.076670667  -1.313915813   0.001614280
H   -2.162923576  -1.363195770   0.005865424
H   -0.723405945  -1.844651676  -0.887743498
H   -0.716079778  -1.852820828   0.883079775
N    2.723585907  -0.065598835  -0.004600611
H    3.094205459   0.442177671   0.788531780
H    3.094328747   0.398739732  -0.823859445
C    3.201337843  -1.451632282   0.032860594
H    2.809453006  -1.985657559  -0.829331135
H    4.288048999  -1.558367450   0.035895089
H    2.809211442  -1.938362451   0.922492741

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.5