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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 | -958.6549510 | -958.9612950 | 0.3063439 | 0.0000000 | 958.9612950 | ||||||
cm-1 | 3701.4 | 3325.0 | 376.4 | ||||||||
eV | -26086.328 | 0.459 | -26085.869 | -26094.664 | 0.412 | -26094.252 | 8.336 | 0.047 | 8.383 | 0.000 | 26094.664 |