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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 | -957.7095104 | -958.0145030 | 0.3049926 | 0.0000000 | 958.0145030 | ||||||
cm-1 | 3735.4 | 3380.0 | 355.5 | ||||||||
eV | -26060.601 | 0.463 | -26060.138 | -26068.900 | 0.419 | -26068.481 | 8.299 | 0.044 | 8.343 | 0.000 | 26068.900 |