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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 | -399.8817242 | -400.1146967 | 0.2329726 | 0.0000000 | 400.1146967 | ||||||
cm-1 | 49.2 | 48.3 | 0.9 | ||||||||
eV | -10881.335 | 0.006 | -10881.329 | -10887.675 | 0.006 | -10887.669 | 6.340 | 0.000 | 6.340 | 0.000 | 10887.675 |