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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 | -15.4772598 | -15.8935946 | 0.4163348 | 0.0000000 | 15.8935946 | ||||||
cm-1 | 902.6 | 2856.5 | -1953.9 | ||||||||
eV | -421.158 | 0.112 | -421.046 | -432.487 | 0.354 | -432.133 | 11.329 | -0.242 | 11.087 | 0.000 | 432.487 |