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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 | -895.9971510 | -896.3438191 | 0.3466680 | 0.0000000 | 896.3438191 | ||||||
cm-1 | 3914.0 | 3394.8 | 519.2 | ||||||||
eV | -24381.322 | 0.485 | -24380.837 | -24390.756 | 0.421 | -24390.335 | 9.433 | 0.064 | 9.498 | 0.000 | 24390.756 |