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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 | -94.1034833 | -94.4805913 | 0.3771080 | 0.0000000 | 94.4805913 | ||||||
cm-1 | 7830.9 | 8408.9 | -578.0 | ||||||||
eV | -2560.686 | 0.971 | -2559.715 | -2570.948 | 1.043 | -2569.905 | 10.262 | -0.072 | 10.190 | 0.000 | 2570.948 |