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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 | -75.3953257 | -75.8025851 | 0.4072594 | 0.0000000 | 75.8025851 | ||||||
cm-1 | 644.0 | 923.7 | -279.6 | ||||||||
eV | -2051.611 | 0.080 | -2051.531 | -2062.693 | 0.115 | -2062.579 | 11.082 | -0.035 | 11.047 | 0.000 | 2062.693 |