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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 | -957.1415202 | -957.4468415 | 0.3053212 | 0.0000000 | 957.4468415 | ||||||
cm-1 | 3646.2 | 3334.8 | 311.4 | ||||||||
eV | -26045.145 | 0.452 | -26044.693 | -26053.454 | 0.413 | -26053.040 | 8.308 | 0.039 | 8.347 | 0.000 | 26053.454 |