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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 | -5144.7028193 | -5145.0892710 | 0.3864517 | 0.0000000 | 5145.0892710 | ||||||
cm-1 | 167.8 | 147.6 | 20.2 | ||||||||
eV | -139994.483 | 0.021 | -139994.462 | -140004.999 | 0.018 | -140004.981 | 10.516 | 0.003 | 10.518 | 0.000 | 140004.999 |