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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 | -957.8159653 | -958.1103358 | 0.2943705 | 0.0000000 | 958.1103358 | ||||||
cm-1 | 3729.2 | 3370.7 | 358.5 | ||||||||
eV | -26063.498 | 0.462 | -26063.036 | -26071.508 | 0.418 | -26071.090 | 8.010 | 0.044 | 8.055 | 0.000 | 26071.508 |