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 | -749.1439900 | -749.4129260 | 0.2689360 | 0.0000000 | 749.4129260 | ||||||
cm-1 | 326.0 | 257.1 | 68.9 | ||||||||
eV | -20385.245 | 0.040 | -20385.204 | -20392.563 | 0.032 | -20392.531 | 7.318 | 0.009 | 7.327 | 0.000 | 20392.563 |