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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 | -241.9736521 | -242.3262628 | 0.3526107 | 0.0000000 | 242.3262628 | ||||||
cm-1 | 2799.1 | 3850.2 | -1051.0 | ||||||||
eV | -6584.438 | 0.347 | -6584.091 | -6594.033 | 0.477 | -6593.556 | 9.595 | -0.130 | 9.465 | 0.000 | 6594.033 |