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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 | -112.7386492 | -113.0137569 | 0.2751077 | 0.0000000 | 113.0137569 | ||||||
cm-1 | 3034.9 | 2733.8 | 301.1 | ||||||||
eV | -3067.775 | 0.376 | -3067.398 | -3075.261 | 0.339 | -3074.922 | 7.486 | 0.037 | 7.523 | 0.000 | 3075.261 |