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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 | -129.2214400 | -129.5820868 | 0.3606468 | 0.0000000 | 129.5820868 | ||||||
cm-1 | 2802.5 | 2751.4 | 51.1 | ||||||||
eV | -3516.294 | 0.347 | -3515.947 | -3526.108 | 0.341 | -3525.767 | 9.814 | 0.006 | 9.820 | 0.000 | 3526.108 |