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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 | -290.4695465 | -290.7632666 | 0.2937201 | 0.0000000 | 290.7632666 | ||||||
cm-1 | 4717.4 | 4531.9 | 185.4 | ||||||||
eV | -7904.078 | 0.585 | -7903.493 | -7912.071 | 0.562 | -7911.509 | 7.993 | 0.023 | 8.016 | 0.000 | 7912.071 |