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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 | -312.5964089 | -313.0638822 | 0.4674733 | 0.0000000 | 313.0638822 | ||||||
cm-1 | 2932.4 | 3018.7 | -86.3 | ||||||||
eV | -8506.181 | 0.364 | -8505.817 | -8518.901 | 0.374 | -8518.527 | 12.721 | -0.011 | 12.710 | 0.000 | 8518.901 |