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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 | -138.6549197 | -139.0000347 | 0.3451150 | 0.0000000 | 139.0000347 | ||||||
cm-1 | 5633.0 | 5108.0 | 524.9 | ||||||||
eV | -3772.992 | 0.698 | -3772.294 | -3782.383 | 0.633 | -3781.750 | 9.391 | 0.065 | 9.456 | 0.000 | 3782.383 |