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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 | -75.3140734 | -75.7217088 | 0.4076354 | 0.0000000 | 75.7217088 | ||||||
cm-1 | 650.2 | 878.3 | -228.2 | ||||||||
eV | -2049.400 | 0.081 | -2049.320 | -2060.492 | 0.109 | -2060.384 | 11.092 | -0.028 | 11.064 | 0.000 | 2060.492 |