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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 | -5144.6244230 | -5145.0075227 | 0.3830997 | 0.0000000 | 5145.0075227 | ||||||
cm-1 | 171.8 | 148.7 | 23.0 | ||||||||
eV | -139992.350 | 0.021 | -139992.329 | -140002.775 | 0.018 | -140002.756 | 10.425 | 0.003 | 10.428 | 0.000 | 140002.775 |