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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 | -241.9872030 | -242.3430276 | 0.3558245 | 0.0000000 | 242.3430276 | ||||||
cm-1 | 2730.7 | 3798.2 | -1067.5 | ||||||||
eV | -6584.807 | 0.339 | -6584.468 | -6594.489 | 0.471 | -6594.018 | 9.682 | -0.132 | 9.550 | 0.000 | 6594.489 |