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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 | -129.8206765 | -130.1890086 | 0.3683321 | 0.0000000 | 130.1890086 | ||||||
cm-1 | 2898.5 | 2968.2 | -69.8 | ||||||||
eV | -3532.600 | 0.359 | -3532.241 | -3542.623 | 0.368 | -3542.255 | 10.023 | -0.009 | 10.014 | 0.000 | 3542.623 |