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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 | -94.2357076 | -94.5991691 | 0.3634615 | 0.0000000 | 94.5991691 | ||||||
cm-1 | 7983.4 | 8803.3 | -819.9 | ||||||||
eV | -2564.284 | 0.990 | -2563.294 | -2574.174 | 1.091 | -2573.083 | 9.890 | -0.102 | 9.789 | 0.000 | 2574.174 |