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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 | -75.5068350 | -75.9081371 | 0.4013021 | -75.4491958 | 0.4589413 | ||||||
cm-1 | 644.7 | 906.9 | -262.2 | ||||||||
eV | -2054.645 | 0.080 | -2054.566 | -2065.565 | 0.112 | -2065.453 | 10.920 | -0.033 | 10.887 | -2053.077 | 12.488 |