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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 | -5144.7054929 | -5145.0934548 | 0.3879619 | 0.0000000 | 5145.0934548 | ||||||
cm-1 | 187.3 | 166.0 | 21.3 | ||||||||
eV | -139994.556 | 0.023 | -139994.533 | -140005.113 | 0.021 | -140005.092 | 10.557 | 0.003 | 10.560 | 0.000 | 140005.113 |