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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 | -74.9556555 | -75.3751126 | 0.4194571 | 0.0000000 | 75.3751126 | ||||||
cm-1 | 531.3 | 879.8 | -348.5 | ||||||||
eV | -2039.647 | 0.066 | -2039.581 | -2051.061 | 0.109 | -2050.952 | 11.414 | -0.043 | 11.371 | 0.000 | 2051.061 |