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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 | -957.5144953 | -957.8049370 | 0.2904417 | 0.0000000 | 957.8049370 | ||||||
cm-1 | 3742.1 | 3394.8 | 347.3 | ||||||||
eV | -26055.294 | 0.464 | -26054.831 | -26063.198 | 0.421 | -26062.777 | 7.903 | 0.043 | 7.946 | 0.000 | 26063.198 |