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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 | -138.6984994 | -139.0241598 | 0.3256604 | 0.0000000 | 139.0241598 | ||||||
cm-1 | 5703.8 | 5232.5 | 471.4 | ||||||||
eV | -3774.178 | 0.707 | -3773.471 | -3783.040 | 0.649 | -3782.391 | 8.862 | 0.058 | 8.920 | 0.000 | 3783.040 |