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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 | -797.2963102 | -797.6138627 | 0.3175525 | 0.0000000 | 797.6138627 | ||||||
cm-1 | 3907.0 | 3810.6 | 96.5 | ||||||||
eV | -21695.536 | 0.484 | -21695.052 | -21704.177 | 0.472 | -21703.705 | 8.641 | 0.012 | 8.653 | 0.000 | 21704.177 |