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uid 67
scaling factor 0.958

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Details

Properties

Number of atoms 41
Weight 338.1096 amu
Total energy -1036.043 Hartree
Zero-point energy 203.116 Kcal/mol
Scaling factor 0.958
Method RB3LYP
State Cs
Solo hydrogens 3
Duo hydrogens 6
Trio hydrogens 3
Quartet hydrogens 0
Quintet hydrogens 0
CH2 2
CHx 0

Reference(s)

Comment(s)

History


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700 species present in version 2.00 of the theoretical database (Oct 29, 2013)