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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 | -14.9552751 | -15.2558679 | 0.3005928 | 0.0000000 | 15.2558679 | ||||||
cm-1 | 1081.0 | 966.8 | 114.2 | ||||||||
eV | -406.954 | 0.134 | -406.820 | -415.133 | 0.120 | -415.013 | 8.180 | 0.014 | 8.194 | 0.000 | 415.133 |