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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 | -129.9452164 | -130.3163119 | 0.3710955 | 0.0000000 | 130.3163119 | ||||||
cm-1 | 2913.8 | 2984.7 | -70.9 | ||||||||
eV | -3535.989 | 0.361 | -3535.628 | -3546.087 | 0.370 | -3545.717 | 10.098 | -0.009 | 10.089 | 0.000 | 3546.087 |