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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 | -958.8324735 | -959.1355192 | 0.3030457 | 0.0000000 | 959.1355192 | ||||||
cm-1 | 3677.8 | 3306.4 | 371.4 | ||||||||
eV | -26091.158 | 0.456 | -26090.702 | -26099.405 | 0.410 | -26098.995 | 8.246 | 0.046 | 8.292 | 0.000 | 26099.405 |