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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 | -28.6064801 | -28.9304055 | 0.3239254 | 0.0000000 | 28.9304055 | ||||||
cm-1 | 1347.0 | 1955.4 | -608.5 | ||||||||
eV | -778.422 | 0.167 | -778.255 | -787.236 | 0.242 | -786.994 | 8.814 | -0.075 | 8.739 | 0.000 | 787.236 |