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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 | -56.8285401 | -57.0044001 | 0.1758600 | 0.0000000 | 57.0044001 | ||||||
cm-1 | 10459.5 | 8816.7 | 1642.7 | ||||||||
eV | -1546.383 | 1.297 | -1545.086 | -1551.169 | 1.093 | -1550.075 | 4.785 | 0.204 | 4.989 | 0.000 | 1551.169 |