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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 | -15.3753128 | -15.7891707 | 0.4138579 | 0.0000000 | 15.7891707 | ||||||
cm-1 | 1721.6 | 2842.5 | -1120.9 | ||||||||
eV | -418.384 | 0.213 | -418.170 | -429.645 | 0.352 | -429.293 | 11.262 | -0.139 | 11.123 | 0.000 | 429.645 |