Accuracy

40 Benzene - Neopentane     62 40 Benzene - Neopentane

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    #  Species Formula
    52 30 Benzene - EthyleneC8H10
    53 31 Uracil - EthyleneC6H8N2O2
    54 32 Uracil - EthyneC6H6N2O2
    55 33 Pyridine - EthyleneC7H9N
    56 34 Pentane - PentaneC10H24
    57 35 Neopentane - PentaneC10H24
    58 36 Neopentane - NeopentaneC10H24
    59 37 Cyclopentane - NeopentaneC10H22
    60 38 Cyclopentane - CyclopentaneC10H20
    61 39 Benzene - CyclopentaneC11H16
    62 40 Benzene - Neopentane C11H18
    63 41 Uracil - PentaneC9H16N2O2
    64 42 Uracil - CyclopentaneC9H14N2O2
    65 43 Uracil - NeopentaneC9H16N2O2
    66 44 Ethylene - PentaneC7H16
    67 45 Ethyne - PentaneC7H14
    68 46 Peptide - PentaneC8H19NO
    69 47 Benzene - Benzene (TS)C12H12
    70 48 Pyridine - Pyridine (TS)C10H10N2
    71 49 Benzene - Pyridine (TS)C11H11N
    72 50 Benzene - Ethyne (CH - pi)C8H8


ΔHf: -2.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
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  40 Benzene - Neopentane
 H=-2.90+"40 Benzene - Neopentane (Separated).mop" HR=CCSDT HWT=5
  C    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  H     0.43017200 +0   0.99234600 +0  -0.01513300 +0
  C     0.83021800 +0  -1.11909800 +0   0.03936300 +0
  H     1.90454700 +0  -0.99527300 +0   0.05565100 +0
  C     0.27584000 +0  -2.39771000 +0   0.05744500 +0
  H     0.91994800 +0  -3.26586500 +0   0.08852300 +0
  C    -1.10862200 +0  -2.55739900 +0   0.03626400 +0
  H    -1.53873800 +0  -3.54946700 +0   0.05193800 +0
  C    -1.93885700 +0  -1.43849700 +0  -0.00253100 +0
  H    -3.01308600 +0  -1.56237300 +0  -0.01688400 +0
  C    -1.38462900 +0  -0.15981700 +0  -0.02072500 +0
  H    -2.02893800 +0   0.70837800 +0  -0.05077900 +0
  C    -0.14149600 +0  -0.05489100 +0   4.33799500 +0
  C     1.30475300 +0   0.12389600 +0   3.88303400 +0
  H     1.72060900 +0   1.05717400 +0   4.26645600 +0
  H     1.92815200 +0  -0.69671900 +0   4.24188700 +0
  H     1.36536200 +0   0.14328800 +0   2.79409900 +0
  C    -0.19588700 +0  -0.08626200 +0   5.86286100 +0
  H    -1.22167700 +0  -0.21368300 +0   6.21194800 +0
  H     0.39951900 +0  -0.91194900 +0   6.25541400 +0
  H     0.19240700 +0   0.84162200 +0   6.28576600 +0
  C    -0.69087600 +0  -1.36438300 +0   3.77769900 +0
  H    -1.72575000 +0  -1.51465800 +0   4.09037100 +0
  H    -0.10441900 +0  -2.21335700 +0   4.13351000 +0
  H    -0.66209600 +0  -1.36483600 +0   2.68738500 +0
  C    -0.98286900 +0   1.10968100 +0   3.82179000 +0
  H    -0.96132800 +0   1.14571100 +0   2.73179100 +0
  H    -2.02265800 +0   1.00591100 +0   4.13627200 +0
  H    -0.60721600 +0   2.06037500 +0   4.20389600 +0