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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 | -5147.8490978 | -5148.2319299 | 0.3828321 | 0.0000000 | 5148.2319299 | ||||||
cm-1 | 184.6 | 163.0 | 21.6 | ||||||||
eV | -140080.098 | 0.023 | -140080.075 | -140090.515 | 0.020 | -140090.495 | 10.417 | 0.003 | 10.420 | 0.000 | 140090.515 |