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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 | -241.9873064 | -242.3423440 | 0.3550376 | 0.0000000 | 242.3423440 | ||||||
cm-1 | 2638.5 | 3684.3 | -1045.8 | ||||||||
eV | -6584.809 | 0.327 | -6584.482 | -6594.471 | 0.457 | -6594.014 | 9.661 | -0.130 | 9.531 | 0.000 | 6594.471 |