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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 | -958.7398859 | -959.0453082 | 0.3054222 | 0.0000000 | 959.0453082 | ||||||
cm-1 | 3717.2 | 3332.3 | 384.9 | ||||||||
eV | -26088.639 | 0.461 | -26088.178 | -26096.950 | 0.413 | -26096.537 | 8.311 | 0.048 | 8.359 | 0.000 | 26096.950 |