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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 | -89.8214769 | -90.0417896 | 0.2203127 | 0.0000000 | 90.0417896 | ||||||
cm-1 | 792.8 | 976.8 | -184.0 | ||||||||
eV | -2444.167 | 0.098 | -2444.068 | -2450.162 | 0.121 | -2450.041 | 5.995 | -0.023 | 5.972 | 0.000 | 2450.162 |