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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 | -75.7660881 | -76.1975870 | 0.4314989 | 0.0000000 | 76.1975870 | ||||||
cm-1 | 3856.0 | 4397.7 | -541.7 | ||||||||
eV | -2061.700 | 0.478 | -2061.222 | -2073.442 | 0.545 | -2072.897 | 11.742 | -0.067 | 11.675 | 0.000 | 2073.442 |