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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 | -14.8183375 | -15.0087945 | 0.1904571 | 0.0000000 | 15.0087945 | ||||||
cm-1 | 120.9 | 159.4 | -38.5 | ||||||||
eV | -403.227 | 0.015 | -403.212 | -408.410 | 0.020 | -408.390 | 5.183 | -0.005 | 5.178 | 0.000 | 408.410 |