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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 | -94.0670067 | -94.4254181 | 0.3584115 | 0.0000000 | 94.4254181 | ||||||
cm-1 | 8378.2 | 9076.3 | -698.1 | ||||||||
eV | -2559.693 | 1.039 | -2558.655 | -2569.446 | 1.125 | -2568.321 | 9.753 | -0.087 | 9.666 | 0.000 | 2569.446 |