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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 | -203.7826225 | -204.1449731 | 0.3623505 | 0.0000000 | 204.1449731 | ||||||
cm-1 | 2574.2 | 1936.8 | 637.4 | ||||||||
eV | -5545.207 | 0.319 | -5544.888 | -5555.067 | 0.240 | -5554.827 | 9.860 | 0.079 | 9.939 | 0.000 | 5555.067 |