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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 | -93.7174793 | -94.0284624 | 0.3109831 | -93.6893189 | 0.3391435 | ||||||
cm-1 | 7818.0 | 8534.6 | -716.6 | ||||||||
eV | -2550.182 | 0.969 | -2549.213 | -2558.645 | 1.058 | -2557.586 | 8.462 | -0.089 | 8.373 | -2549.416 | 9.229 |