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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 | -952.6345673 | -952.9469457 | 0.3123784 | 0.0000000 | 952.9469457 | ||||||
cm-1 | 3499.1 | 3214.6 | 284.5 | ||||||||
eV | -25922.505 | 0.434 | -25922.071 | -25931.005 | 0.399 | -25930.607 | 8.500 | 0.035 | 8.536 | 0.000 | 25931.005 |