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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 | -15.4904238 | -15.9108778 | 0.4204540 | 0.0000000 | 15.9108778 | ||||||
cm-1 | 1689.1 | 2797.4 | -1108.3 | ||||||||
eV | -421.516 | 0.209 | -421.306 | -432.957 | 0.347 | -432.610 | 11.441 | -0.137 | 11.304 | 0.000 | 432.957 |