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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 | -958.7746934 | -959.0793988 | 0.3047054 | 0.0000000 | 959.0793988 | ||||||
cm-1 | 3695.5 | 3313.2 | 382.2 | ||||||||
eV | -26089.586 | 0.458 | -26089.128 | -26097.878 | 0.411 | -26097.467 | 8.291 | 0.047 | 8.339 | 0.000 | 26097.878 |