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uid 342
scaling factor 0.958

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Details

Properties

Number of atoms 31
Weight 218.1096 amu
Total energy -655.4365 Hartree
Zero-point energy 164.6194 Kcal/mol
Scaling factor 0.958
Method RB3LYP
State C1
Solo hydrogens 1
Duo hydrogens 0
Trio hydrogens 3
Quartet hydrogens 4
Quintet hydrogens 0
CH2 6
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)