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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 | -476.8779502 | -477.1887042 | 0.3107541 | 0.0000000 | 477.1887042 | ||||||
cm-1 | 15751.2 | 16007.1 | -255.8 | ||||||||
eV | -12976.509 | 1.953 | -12974.556 | -12984.965 | 1.985 | -12982.980 | 8.456 | -0.032 | 8.424 | 0.000 | 12984.965 |