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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 | -953.9652482 | -954.2661497 | 0.3009015 | 0.0000000 | 954.2661497 | ||||||
cm-1 | 3892.4 | 3439.5 | 452.9 | ||||||||
eV | -25958.715 | 0.483 | -25958.232 | -25966.903 | 0.426 | -25966.476 | 8.188 | 0.056 | 8.244 | 0.000 | 25966.903 |