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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 | -94.0001966 | -94.3462070 | 0.3460104 | 0.0000000 | 94.3462070 | ||||||
cm-1 | 7683.7 | 8363.6 | -679.9 | ||||||||
eV | -2557.875 | 0.953 | -2556.923 | -2567.291 | 1.037 | -2566.254 | 9.415 | -0.084 | 9.331 | 0.000 | 2567.291 |