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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 | -2648.3788277 | -2648.7494365 | 0.3706088 | 0.0000000 | 2648.7494365 | ||||||
cm-1 | 431.0 | 333.2 | 97.8 | ||||||||
eV | -72066.053 | 0.053 | -72065.999 | -72076.138 | 0.041 | -72076.096 | 10.085 | 0.012 | 10.097 | 0.000 | 72076.138 |