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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 | -738.9286783 | -739.2210328 | 0.2923545 | 0.0000000 | 739.2210328 | ||||||
cm-1 | 414.2 | 360.1 | 54.2 | ||||||||
eV | -20107.272 | 0.051 | -20107.221 | -20115.227 | 0.045 | -20115.183 | 7.955 | 0.007 | 7.962 | 0.000 | 20115.227 |