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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 | -435.1152900 | -435.5426571 | 0.4273671 | -435.1085400 | 0.4341172 | ||||||
cm-1 | 685.7 | 617.5 | 68.2 | ||||||||
eV | -11840.089 | 0.085 | -11840.004 | -11851.718 | 0.077 | -11851.642 | 11.629 | 0.008 | 11.638 | -11839.906 | 11.813 |