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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 | -170.3076885 | -170.6958400 | 0.3881515 | 0.0000000 | 170.6958400 | ||||||
cm-1 | 10335.9 | 10749.3 | -413.4 | ||||||||
eV | -4634.308 | 1.281 | -4633.026 | -4644.870 | 1.333 | -4643.537 | 10.562 | -0.051 | 10.511 | 0.000 | 4644.870 |