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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 | -341.7330174 | -342.0819028 | 0.3488855 | 0.0000000 | 342.0819028 | ||||||
cm-1 | 2912.3 | 2854.8 | 57.5 | ||||||||
eV | -9299.028 | 0.361 | -9298.667 | -9308.522 | 0.354 | -9308.168 | 9.494 | 0.007 | 9.501 | 0.000 | 9308.522 |