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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 | -958.6703634 | -958.9785756 | 0.3082123 | 0.0000000 | 958.9785756 | ||||||
cm-1 | 3711.7 | 3321.8 | 389.8 | ||||||||
eV | -26086.747 | 0.460 | -26086.287 | -26095.134 | 0.412 | -26094.722 | 8.387 | 0.048 | 8.435 | 0.000 | 26095.134 |