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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 | -958.7988931 | -959.1047944 | 0.3059013 | 0.0000000 | 959.1047944 | ||||||
cm-1 | 3856.8 | 3450.2 | 406.5 | ||||||||
eV | -26090.245 | 0.478 | -26089.767 | -26098.569 | 0.428 | -26098.141 | 8.324 | 0.050 | 8.374 | 0.000 | 26098.569 |