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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 | -62.2911182 | -62.6954613 | 0.4043432 | 0.0000000 | 62.6954613 | ||||||
cm-1 | 533.1 | 584.9 | -51.8 | ||||||||
eV | -1695.028 | 0.066 | -1694.961 | -1706.030 | 0.073 | -1705.958 | 11.003 | -0.006 | 10.996 | 0.000 | 1706.030 |