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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 | -342.1337281 | -342.5020319 | 0.3683038 | 0.0000000 | 342.5020319 | ||||||
cm-1 | 2866.1 | 2832.9 | 33.2 | ||||||||
eV | -9309.932 | 0.355 | -9309.577 | -9319.954 | 0.351 | -9319.603 | 10.022 | 0.004 | 10.026 | 0.000 | 9319.954 |