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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 | -93.7138658 | -94.0605521 | 0.3466863 | 0.0000000 | 94.0605521 | ||||||
cm-1 | 7636.8 | 8363.1 | -726.3 | ||||||||
eV | -2550.084 | 0.947 | -2549.137 | -2559.518 | 1.037 | -2558.481 | 9.434 | -0.090 | 9.344 | 0.000 | 2559.518 |