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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 | -106.9473992 | -107.3430237 | 0.3956245 | 0.0000000 | 107.3430237 | ||||||
cm-1 | 146.8 | 461.6 | -314.8 | ||||||||
eV | -2910.187 | 0.018 | -2910.169 | -2920.952 | 0.057 | -2920.895 | 10.765 | -0.039 | 10.726 | 0.000 | 2920.952 |