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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 | -138.7390159 | -139.0642669 | 0.3252510 | -138.7184143 | 0.3458526 | ||||||
cm-1 | 5736.5 | 5252.2 | 484.4 | ||||||||
eV | -3775.281 | 0.711 | -3774.569 | -3784.131 | 0.651 | -3783.480 | 8.851 | 0.060 | 8.911 | -3774.720 | 9.411 |