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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 | -895.8997933 | -896.2471012 | 0.3473079 | 0.0000000 | 896.2471012 | ||||||
cm-1 | 3905.9 | 3382.4 | 523.5 | ||||||||
eV | -24378.673 | 0.484 | -24378.189 | -24388.124 | 0.419 | -24387.705 | 9.451 | 0.065 | 9.516 | 0.000 | 24388.124 |