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uid 446
scaling factor 0.958

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Details

Properties

Number of atoms 28
Weight 219.081 amu
Total energy -690.4081 Hartree
Zero-point energy 140.9346 Kcal/mol
Scaling factor 0.958
Method RB3LYP
State C1
Solo hydrogens 1
Duo hydrogens 2
Trio hydrogens 6
Quartet hydrogens 0
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)