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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 | -459.6399276 | -460.0848263 | 0.4448988 | 0.0000000 | 460.0848263 | ||||||
cm-1 | 1156.7 | 1308.3 | -151.5 | ||||||||
eV | -12507.439 | 0.143 | -12507.295 | -12519.545 | 0.162 | -12519.383 | 12.106 | -0.019 | 12.088 | 0.000 | 12519.545 |