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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 | -5144.6699508 | -5145.0510937 | 0.3811429 | 0.0000000 | 5145.0510937 | ||||||
cm-1 | 164.5 | 144.7 | 19.8 | ||||||||
eV | -139993.589 | 0.020 | -139993.568 | -140003.960 | 0.018 | -140003.942 | 10.371 | 0.002 | 10.374 | 0.000 | 140003.960 |