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uid 278
scaling factor 0.958

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Details

Properties

Number of atoms 23
Weight 179.0735 amu
Total energy -554.8422 Hartree
Zero-point energy 112.992 Kcal/mol
Scaling factor 0.958
Method UB3LYP
State Cs
Solo hydrogens 1
Duo hydrogens 0
Trio hydrogens 0
Quartet hydrogens 8
Quintet hydrogens 0
CH2 0
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)