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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 | -5123.1949395 | -5123.5819245 | 0.3869850 | 0.0000000 | 5123.5819245 | ||||||
cm-1 | 147.7 | 140.2 | 7.5 | ||||||||
eV | -139409.224 | 0.018 | -139409.206 | -139419.754 | 0.017 | -139419.737 | 10.530 | 0.001 | 10.531 | 0.000 | 139419.754 |