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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 | -958.2879188 | -958.5869191 | 0.2990003 | 0.0000000 | 958.5869191 | ||||||
cm-1 | 3715.8 | 3330.1 | 385.7 | ||||||||
eV | -26076.340 | 0.461 | -26075.880 | -26084.477 | 0.413 | -26084.064 | 8.136 | 0.048 | 8.184 | 0.000 | 26084.477 |