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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 | -129.8445469 | -130.2127148 | 0.3681679 | 0.0000000 | 130.2127148 | ||||||
cm-1 | 3630.4 | 3002.2 | 628.1 | ||||||||
eV | -3533.250 | 0.450 | -3532.800 | -3543.268 | 0.372 | -3542.896 | 10.018 | 0.078 | 10.096 | 0.000 | 3543.268 |