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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 | -130.0735923 | -130.4430067 | 0.3694144 | 0.0000000 | 130.4430067 | ||||||
cm-1 | 2864.2 | 2924.7 | -60.4 | ||||||||
eV | -3539.482 | 0.355 | -3539.127 | -3549.535 | 0.363 | -3549.172 | 10.052 | -0.007 | 10.045 | 0.000 | 3549.535 |