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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 | -62.0798201 | -62.4686644 | 0.3888443 | 0.0000000 | 62.4686644 | ||||||
cm-1 | 784.8 | 517.4 | 267.5 | ||||||||
eV | -1689.278 | 0.097 | -1689.181 | -1699.859 | 0.064 | -1699.795 | 10.581 | 0.033 | 10.614 | 0.000 | 1699.859 |