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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 | -243.7775868 | -244.1525788 | 0.3749921 | 0.0000000 | 244.1525788 | ||||||
cm-1 | 2775.8 | 3781.5 | -1005.8 | ||||||||
eV | -6633.525 | 0.344 | -6633.181 | -6643.730 | 0.469 | -6643.261 | 10.204 | -0.125 | 10.079 | 0.000 | 6643.730 |