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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 | -316.3365086 | -316.7221778 | 0.3856692 | -316.3348845 | 0.3872933 | ||||||
cm-1 | 361.7 | 363.6 | -1.9 | ||||||||
eV | -8607.954 | 0.045 | -8607.909 | -8618.449 | 0.045 | -8618.404 | 10.495 | -0.000 | 10.494 | -8607.910 | 10.539 |