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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 | -136.8539073 | -137.1189413 | 0.2650340 | 0.0000000 | 137.1189413 | ||||||
cm-1 | 5949.5 | 5858.0 | 91.5 | ||||||||
eV | -3723.984 | 0.738 | -3723.247 | -3731.196 | 0.726 | -3730.470 | 7.212 | 0.011 | 7.223 | 0.000 | 3731.196 |