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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 | -958.4305763 | -958.7305616 | 0.2999853 | 0.0000000 | 958.7305616 | ||||||
cm-1 | 3909.2 | 3510.8 | 398.3 | ||||||||
eV | -26080.222 | 0.485 | -26079.738 | -26088.385 | 0.435 | -26087.950 | 8.163 | 0.049 | 8.212 | 0.000 | 26088.385 |