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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 | -5147.0931761 | -5147.4713212 | 0.3781451 | 0.0000000 | 5147.4713212 | ||||||
cm-1 | 177.2 | 157.9 | 19.3 | ||||||||
eV | -140059.528 | 0.022 | -140059.506 | -140069.818 | 0.020 | -140069.798 | 10.290 | 0.002 | 10.292 | 0.000 | 140069.818 |