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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 | -114.1600149 | -114.4929196 | 0.3329047 | 0.0000000 | 114.4929196 | ||||||
cm-1 | 695.6 | 611.7 | 83.9 | ||||||||
eV | -3106.452 | 0.086 | -3106.366 | -3115.511 | 0.076 | -3115.435 | 9.059 | 0.010 | 9.069 | 0.000 | 3115.511 |