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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 | -957.5234348 | -957.8204670 | 0.2970323 | 0.0000000 | 957.8204670 | ||||||
cm-1 | 3734.0 | 3370.7 | 363.4 | ||||||||
eV | -26055.538 | 0.463 | -26055.075 | -26063.620 | 0.418 | -26063.202 | 8.083 | 0.045 | 8.128 | 0.000 | 26063.620 |