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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 | -15.2564542 | -15.6680727 | 0.4116185 | 0.0000000 | 15.6680727 | ||||||
cm-1 | 1799.0 | 2871.7 | -1072.7 | ||||||||
eV | -415.149 | 0.223 | -414.926 | -426.350 | 0.356 | -425.994 | 11.201 | -0.133 | 11.068 | 0.000 | 426.350 |