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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 | -558.7147479 | -559.1619044 | 0.4471565 | 0.0000000 | 559.1619044 | ||||||
cm-1 | 467.0 | 370.4 | 96.6 | ||||||||
eV | -15203.401 | 0.058 | -15203.344 | -15215.569 | 0.046 | -15215.523 | 12.168 | 0.012 | 12.180 | 0.000 | 15215.569 |