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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 | -482.3498329 | -482.7173727 | 0.3675398 | 0.0000000 | 482.7173727 | ||||||
cm-1 | 529.7 | 379.9 | 149.8 | ||||||||
eV | -13125.406 | 0.066 | -13125.341 | -13135.408 | 0.047 | -13135.361 | 10.001 | 0.019 | 10.020 | 0.000 | 13135.408 |