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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -889.1593427 | -889.5080835 | 0.3487408 | 0.0000000 | 889.5080835 | ||||||
cm-1 | 3830.3 | 3306.0 | 524.3 | ||||||||
eV | -24195.256 | 0.475 | -24194.781 | -24204.746 | 0.410 | -24204.336 | 9.490 | 0.065 | 9.555 | 0.000 | 24204.746 |