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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 | -2075.7027280 | -2075.9806889 | 0.2779609 | 0.0000000 | 2075.9806889 | ||||||
cm-1 | 979.3 | 920.0 | 59.3 | ||||||||
eV | -56482.744 | 0.121 | -56482.622 | -56490.307 | 0.114 | -56490.193 | 7.564 | 0.007 | 7.571 | 0.000 | 56490.307 |