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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 | -76.7224811 | -77.1269898 | 0.4045087 | 0.0000000 | 77.1269898 | ||||||
cm-1 | 5436.5 | 5581.4 | -145.0 | ||||||||
eV | -2087.725 | 0.674 | -2087.051 | -2098.732 | 0.692 | -2098.040 | 11.007 | -0.018 | 10.989 | 0.000 | 2098.732 |