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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 | -75.9681330 | -76.3723135 | 0.4041806 | 0.0000000 | 76.3723135 | ||||||
cm-1 | 3304.7 | 3533.2 | -228.5 | ||||||||
eV | -2067.198 | 0.410 | -2066.788 | -2078.196 | 0.438 | -2077.758 | 10.998 | -0.028 | 10.970 | 0.000 | 2078.196 |