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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 | -139.2942788 | -139.7417588 | 0.4474800 | 0.0000000 | 139.7417588 | ||||||
cm-1 | 6989.6 | 8262.2 | -1272.7 | ||||||||
eV | -3790.390 | 0.867 | -3789.523 | -3802.567 | 1.024 | -3801.542 | 12.177 | -0.158 | 12.019 | 0.000 | 3802.567 |