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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 | -896.5431620 | -896.9011312 | 0.3579692 | 0.0000000 | 896.9011312 | ||||||
cm-1 | 3813.4 | 3242.7 | 570.7 | ||||||||
eV | -24396.180 | 0.473 | -24395.707 | -24405.921 | 0.402 | -24405.519 | 9.741 | 0.071 | 9.812 | 0.000 | 24405.921 |