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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 | -138.7547853 | -139.0852585 | 0.3304732 | 0.0000000 | 139.0852585 | ||||||
cm-1 | 5694.6 | 5195.9 | 498.7 | ||||||||
eV | -3775.710 | 0.706 | -3775.004 | -3784.702 | 0.644 | -3784.058 | 8.993 | 0.062 | 9.054 | 0.000 | 3784.702 |