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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 | -150.3558610 | -150.7692743 | 0.4134134 | 0.0000000 | 150.7692743 | ||||||
cm-1 | 2717.7 | 2930.8 | -213.1 | ||||||||
eV | -4091.391 | 0.337 | -4091.054 | -4102.641 | 0.363 | -4102.277 | 11.250 | -0.026 | 11.223 | 0.000 | 4102.641 |