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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 | -138.6668661 | -139.0005430 | 0.3336769 | 0.0000000 | 139.0005430 | ||||||
cm-1 | 5933.4 | 5406.1 | 527.3 | ||||||||
eV | -3773.317 | 0.736 | -3772.582 | -3782.397 | 0.670 | -3781.727 | 9.080 | 0.065 | 9.145 | 0.000 | 3782.397 |