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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 | -895.4762441 | -895.8537567 | 0.3775127 | 0.0000000 | 895.8537567 | ||||||
cm-1 | 3619.5 | 3106.3 | 513.2 | ||||||||
eV | -24367.148 | 0.449 | -24366.699 | -24377.420 | 0.385 | -24377.035 | 10.273 | 0.064 | 10.336 | 0.000 | 24377.420 |