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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 | -129.8436238 | -130.2032136 | 0.3595897 | 0.0000000 | 130.2032136 | ||||||
cm-1 | 2882.2 | 2954.6 | -72.4 | ||||||||
eV | -3533.225 | 0.357 | -3532.867 | -3543.010 | 0.366 | -3542.643 | 9.785 | -0.009 | 9.776 | 0.000 | 3543.010 |