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 | -163.9653787 | -164.3337448 | 0.3683662 | 0.0000000 | 164.3337448 | ||||||
cm-1 | 4397.0 | 4556.5 | -159.5 | ||||||||
eV | -4461.725 | 0.545 | -4461.180 | -4471.749 | 0.565 | -4471.184 | 10.024 | -0.020 | 10.004 | 0.000 | 4471.749 |