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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 | -896.9397259 | -897.3200508 | 0.3803249 | 0.0000000 | 897.3200508 | ||||||
cm-1 | 3672.7 | 3052.6 | 620.2 | ||||||||
eV | -24406.971 | 0.455 | -24406.516 | -24417.320 | 0.378 | -24416.942 | 10.349 | 0.077 | 10.426 | 0.000 | 24417.320 |