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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 | -622.2393017 | -622.5694755 | 0.3301737 | 0.0000000 | 622.5694755 | ||||||
cm-1 | 54.3 | 164.1 | -109.8 | ||||||||
eV | -16931.992 | 0.007 | -16931.986 | -16940.977 | 0.020 | -16940.957 | 8.984 | -0.014 | 8.971 | 0.000 | 16940.977 |