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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 | -236.6021956 | -236.9264066 | 0.3242110 | 0.0000000 | 236.9264066 | ||||||
cm-1 | 4403.0 | 4011.1 | 391.9 | ||||||||
eV | -6438.273 | 0.546 | -6437.727 | -6447.095 | 0.497 | -6446.598 | 8.822 | 0.049 | 8.871 | 0.000 | 6447.095 |