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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 | -1053.6361663 | -1054.1612228 | 0.5250565 | 0.0000000 | 1054.1612228 | ||||||
cm-1 | 150.8 | 17.5 | 133.3 | ||||||||
eV | -28670.898 | 0.019 | -28670.879 | -28685.186 | 0.002 | -28685.184 | 14.288 | 0.017 | 14.304 | 0.000 | 28685.186 |