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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 | -558.7755464 | -559.2358620 | 0.4603156 | 0.0000000 | 559.2358620 | ||||||
cm-1 | 407.9 | 377.0 | 30.9 | ||||||||
eV | -15205.056 | 0.051 | -15205.005 | -15217.582 | 0.047 | -15217.535 | 12.526 | 0.004 | 12.530 | 0.000 | 15217.582 |