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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 | -99.5132641 | -99.9881484 | 0.4748843 | 0.0000000 | 99.9881484 | ||||||
cm-1 | 931.0 | 920.7 | 10.3 | ||||||||
eV | -2707.894 | 0.115 | -2707.778 | -2720.816 | 0.114 | -2720.702 | 12.922 | 0.001 | 12.924 | 0.000 | 2720.816 |