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uid 137
scaling factor 0.958

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This species has a counterpart in the experimental library

Details

Properties

Number of atoms 64
Weight 526.1721 amu
Total energy -1611.741 Hartree
Zero-point energy 318.5483 Kcal/mol
Scaling factor 0.958
Method RB3LYP
State Cs
Solo hydrogens 2
Duo hydrogens 2
Trio hydrogens 6
Quartet hydrogens 12
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)