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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 | -152.4485503 | -152.8111770 | 0.3626267 | 0.0000000 | 152.8111770 | ||||||
cm-1 | 11309.4 | 11861.2 | -551.8 | ||||||||
eV | -4148.336 | 1.402 | -4146.934 | -4158.204 | 1.471 | -4156.733 | 9.868 | -0.068 | 9.799 | 0.000 | 4158.204 |