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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 | -15.4770456 | -15.8990586 | 0.4220130 | 0.0000000 | 15.8990586 | ||||||
cm-1 | 1811.4 | 2775.5 | -964.1 | ||||||||
eV | -421.152 | 0.225 | -420.927 | -432.635 | 0.344 | -432.291 | 11.484 | -0.120 | 11.364 | 0.000 | 432.635 |