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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 | -958.7410259 | -959.0496905 | 0.3086646 | 0.0000000 | 959.0496905 | ||||||
cm-1 | 3703.2 | 3325.5 | 377.7 | ||||||||
eV | -26088.670 | 0.459 | -26088.211 | -26097.069 | 0.412 | -26096.657 | 8.399 | 0.047 | 8.446 | 0.000 | 26097.069 |