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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 | -630.4569769 | -630.7742436 | 0.3172666 | 0.0000000 | 630.7742436 | ||||||
cm-1 | 232.3 | 326.3 | -94.0 | ||||||||
eV | -17155.607 | 0.029 | -17155.578 | -17164.240 | 0.040 | -17164.200 | 8.633 | -0.012 | 8.622 | 0.000 | 17164.240 |