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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 | -75.4663764 | -75.8493911 | 0.3830147 | 0.0000000 | 75.8493911 | ||||||
cm-1 | 662.3 | 911.8 | -249.5 | ||||||||
eV | -2053.545 | 0.082 | -2053.462 | -2063.967 | 0.113 | -2063.854 | 10.422 | -0.031 | 10.391 | 0.000 | 2063.967 |