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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 | -833.2590828 | -833.6430758 | 0.3839930 | 0.0000000 | 833.6430758 | ||||||
cm-1 | 192.9 | 168.7 | 24.3 | ||||||||
eV | -22674.133 | 0.024 | -22674.109 | -22684.582 | 0.021 | -22684.561 | 10.449 | 0.003 | 10.452 | 0.000 | 22684.582 |