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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 | -241.9919246 | -242.3437362 | 0.3518117 | 0.0000000 | 242.3437362 | ||||||
cm-1 | 2763.8 | 3879.4 | -1115.6 | ||||||||
eV | -6584.935 | 0.343 | -6584.592 | -6594.508 | 0.481 | -6594.027 | 9.573 | -0.138 | 9.435 | 0.000 | 6594.508 |