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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 | -342.1222150 | -342.4787125 | 0.3564975 | 0.0000000 | 342.4787125 | ||||||
cm-1 | 2838.7 | 2807.5 | 31.1 | ||||||||
eV | -9309.619 | 0.352 | -9309.267 | -9319.320 | 0.348 | -9318.972 | 9.701 | 0.004 | 9.705 | 0.000 | 9319.320 |