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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 | -62.1419981 | -62.5240691 | 0.3820709 | 0.0000000 | 62.5240691 | ||||||
cm-1 | 705.7 | 342.6 | 363.2 | ||||||||
eV | -1690.970 | 0.088 | -1690.882 | -1701.366 | 0.042 | -1701.324 | 10.397 | 0.045 | 10.442 | 0.000 | 1701.366 |