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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 | -5145.5501838 | -5145.9369902 | 0.3868064 | 0.0000000 | 5145.9369902 | ||||||
cm-1 | 184.2 | 165.4 | 18.9 | ||||||||
eV | -140017.541 | 0.023 | -140017.518 | -140028.067 | 0.021 | -140028.046 | 10.526 | 0.002 | 10.528 | 0.000 | 140028.067 |