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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 | -5143.0145127 | -5143.3991407 | 0.3846279 | 0.0000000 | 5143.3991407 | ||||||
cm-1 | 176.9 | 157.1 | 19.8 | ||||||||
eV | -139948.542 | 0.022 | -139948.520 | -139959.008 | 0.019 | -139958.989 | 10.466 | 0.002 | 10.469 | 0.000 | 139959.008 |