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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 | -137.5362189 | -137.8551698 | 0.3189509 | 0.0000000 | 137.8551698 | ||||||
cm-1 | 5799.1 | 5323.7 | 475.4 | ||||||||
eV | -3742.551 | 0.719 | -3741.832 | -3751.230 | 0.660 | -3750.570 | 8.679 | 0.059 | 8.738 | 0.000 | 3751.230 |