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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 | -237.6931577 | -238.0086015 | 0.3154438 | 0.0000000 | 238.0086015 | ||||||
cm-1 | 4494.7 | 4087.4 | 407.2 | ||||||||
eV | -6467.960 | 0.557 | -6467.402 | -6476.543 | 0.507 | -6476.037 | 8.584 | 0.050 | 8.634 | 0.000 | 6476.543 |