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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 | -957.1400310 | -957.4556804 | 0.3156494 | 0.0000000 | 957.4556804 | ||||||
cm-1 | 3615.3 | 3239.9 | 375.4 | ||||||||
eV | -26045.105 | 0.448 | -26044.657 | -26053.694 | 0.402 | -26053.292 | 8.589 | 0.047 | 8.636 | 0.000 | 26053.694 |