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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 | -895.9029698 | -896.2475775 | 0.3446077 | -895.8328522 | 0.4147253 | ||||||
cm-1 | 3819.9 | 3335.5 | 484.4 | ||||||||
eV | -24378.760 | 0.474 | -24378.286 | -24388.137 | 0.414 | -24387.723 | 9.377 | 0.060 | 9.437 | -24376.852 | 11.285 |