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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 | -958.6678810 | -958.9762725 | 0.3083915 | 0.0000000 | 958.9762725 | ||||||
cm-1 | 3748.3 | 3338.0 | 410.3 | ||||||||
eV | -26086.680 | 0.465 | -26086.215 | -26095.071 | 0.414 | -26094.658 | 8.392 | 0.051 | 8.443 | 0.000 | 26095.071 |