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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 | -5123.0460190 | -5123.4241106 | 0.3780916 | 0.0000000 | 5123.4241106 | ||||||
cm-1 | 194.4 | 172.5 | 21.9 | ||||||||
eV | -139405.172 | 0.024 | -139405.148 | -139415.460 | 0.021 | -139415.439 | 10.288 | 0.003 | 10.291 | 0.000 | 139415.460 |