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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 | -115.7085084 | -115.9241370 | 0.2156286 | 0.0000000 | 115.9241370 | ||||||
cm-1 | 9543.4 | 9031.4 | 512.0 | ||||||||
eV | -3148.589 | 1.183 | -3147.405 | -3154.456 | 1.120 | -3153.336 | 5.868 | 0.063 | 5.931 | 0.000 | 3154.456 |