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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 | -323.8554810 | -324.3853423 | 0.5298613 | 0.0000000 | 324.3853423 | ||||||
cm-1 | 2061.5 | 2594.2 | -532.7 | ||||||||
eV | -8812.556 | 0.256 | -8812.300 | -8826.974 | 0.322 | -8826.652 | 14.418 | -0.066 | 14.352 | 0.000 | 8826.974 |