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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 | -15.4120933 | -15.8382141 | 0.4261208 | 0.0000000 | 15.8382141 | ||||||
cm-1 | 1670.6 | 2744.7 | -1074.1 | ||||||||
eV | -419.384 | 0.207 | -419.177 | -430.980 | 0.340 | -430.639 | 11.595 | -0.133 | 11.462 | 0.000 | 430.980 |