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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 | -957.7029667 | -958.0050305 | 0.3020638 | 0.0000000 | 958.0050305 | ||||||
cm-1 | 3717.7 | 3343.2 | 374.5 | ||||||||
eV | -26060.423 | 0.461 | -26059.962 | -26068.643 | 0.414 | -26068.228 | 8.220 | 0.046 | 8.266 | 0.000 | 26068.643 |