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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 | -895.9483939 | -896.3967288 | 0.4483350 | 0.0000000 | 896.3967288 | ||||||
cm-1 | 2868.7 | 2433.4 | 435.4 | ||||||||
eV | -24379.996 | 0.356 | -24379.640 | -24392.195 | 0.302 | -24391.894 | 12.200 | 0.054 | 12.254 | 0.000 | 24392.195 |