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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 | -2022.6143862 | -2022.9845224 | 0.3701362 | 0.0000000 | 2022.9845224 | ||||||
cm-1 | 338.1 | 310.8 | 27.3 | ||||||||
eV | -55038.136 | 0.042 | -55038.095 | -55048.208 | 0.039 | -55048.170 | 10.072 | 0.003 | 10.075 | 0.000 | 55048.208 |