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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 | -2551.5612007 | -2551.9899360 | 0.4287353 | 0.0000000 | 2551.9899360 | ||||||
cm-1 | 772.9 | 1154.5 | -381.6 | ||||||||
eV | -69431.511 | 0.096 | -69431.415 | -69443.178 | 0.143 | -69443.035 | 11.666 | -0.047 | 11.619 | 0.000 | 69443.178 |