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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 | -77.1297446 | -77.4515940 | 0.3218494 | 0.0000000 | 77.4515940 | ||||||
cm-1 | 7441.2 | 7787.6 | -346.4 | ||||||||
eV | -2098.807 | 0.923 | -2097.884 | -2107.565 | 0.966 | -2106.600 | 8.758 | -0.043 | 8.715 | 0.000 | 2107.565 |