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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 | -74.9689297 | -75.3931253 | 0.4241956 | 0.0000000 | 75.3931253 | ||||||
cm-1 | 584.9 | 912.1 | -327.2 | ||||||||
eV | -2040.008 | 0.073 | -2039.936 | -2051.551 | 0.113 | -2051.438 | 11.543 | -0.041 | 11.502 | 0.000 | 2051.551 |