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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 | -129.6834213 | -130.0537652 | 0.3703439 | 0.0000000 | 130.0537652 | ||||||
cm-1 | 3563.4 | 3169.0 | 394.5 | ||||||||
eV | -3528.865 | 0.442 | -3528.424 | -3538.943 | 0.393 | -3538.550 | 10.078 | 0.049 | 10.126 | 0.000 | 3538.943 |