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uid 405
symmetry C1
scaling factor 0.958

Details

Properties

Number of atoms 21
Weight 161.0602 amu
Total energy -536.1685 Hartree
Zero-point energy 104.1245 Kcal/mol
Scaling factor 0.958
Method UB3LYP
State C1
Solo hydrogens 2
Duo hydrogens 0
Trio hydrogens 0
Quartet hydrogens 4
Quintet hydrogens 0
CH2 0
CHx 1

Reference(s)

Comment(s)

History


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