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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 | -77.9765330 | -78.3513634 | 0.3748305 | 0.0000000 | 78.3513634 | ||||||
cm-1 | 10346.7 | 10695.7 | -348.9 | ||||||||
eV | -2121.849 | 1.283 | -2120.567 | -2132.049 | 1.326 | -2130.723 | 10.200 | -0.043 | 10.156 | 0.000 | 2132.049 |