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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 | -77.5727596 | -77.8924807 | 0.3197211 | 0.0000000 | 77.8924807 | ||||||
cm-1 | 7272.9 | 7707.0 | -434.1 | ||||||||
eV | -2110.862 | 0.902 | -2109.960 | -2119.562 | 0.956 | -2118.607 | 8.700 | -0.054 | 8.646 | 0.000 | 2119.562 |