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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 | -138.7936935 | -139.1260125 | 0.3323190 | 0.0000000 | 139.1260125 | ||||||
cm-1 | 5903.9 | 5386.7 | 517.3 | ||||||||
eV | -3776.768 | 0.732 | -3776.036 | -3785.811 | 0.668 | -3785.143 | 9.043 | 0.064 | 9.107 | 0.000 | 3785.811 |