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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 | -958.6944958 | -958.9975813 | 0.3030856 | 0.0000000 | 958.9975813 | ||||||
cm-1 | 3870.3 | 3482.5 | 387.7 | ||||||||
eV | -26087.404 | 0.480 | -26086.924 | -26095.651 | 0.432 | -26095.220 | 8.247 | 0.048 | 8.295 | 0.000 | 26095.651 |