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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 | -540.4437110 | -540.7780913 | 0.3343803 | 0.0000000 | 540.7780913 | ||||||
cm-1 | 1129.4 | 941.5 | 187.9 | ||||||||
eV | -14706.221 | 0.140 | -14706.081 | -14715.320 | 0.117 | -14715.203 | 9.099 | 0.023 | 9.122 | 0.000 | 14715.320 |