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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 | -958.8601323 | -959.1612735 | 0.3011412 | 0.0000000 | 959.1612735 | ||||||
cm-1 | 3714.0 | 3328.5 | 385.5 | ||||||||
eV | -26091.911 | 0.460 | -26091.451 | -26100.106 | 0.413 | -26099.693 | 8.194 | 0.048 | 8.242 | 0.000 | 26100.106 |