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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 | -353.5803571 | -354.0126932 | 0.4323361 | 0.0000000 | 354.0126932 | ||||||
cm-1 | 2615.5 | 2294.2 | 321.4 | ||||||||
eV | -9621.411 | 0.324 | -9621.087 | -9633.175 | 0.284 | -9632.891 | 11.764 | 0.040 | 11.804 | 0.000 | 9633.175 |