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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 | -388.3372464 | -388.5995611 | 0.2623147 | 0.0000000 | 388.5995611 | ||||||
cm-1 | 487.8 | 392.5 | 95.3 | ||||||||
eV | -10567.194 | 0.060 | -10567.133 | -10574.332 | 0.049 | -10574.283 | 7.138 | 0.012 | 7.150 | 0.000 | 10574.332 |