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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 | -129.8486297 | -130.2072124 | 0.3585826 | 0.0000000 | 130.2072124 | ||||||
cm-1 | 3362.6 | 2883.4 | 479.2 | ||||||||
eV | -3533.361 | 0.417 | -3532.944 | -3543.118 | 0.357 | -3542.761 | 9.758 | 0.059 | 9.817 | 0.000 | 3543.118 |