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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 | -958.3314311 | -958.6271527 | 0.2957216 | 0.0000000 | 958.6271527 | ||||||
cm-1 | 3689.8 | 3325.8 | 364.0 | ||||||||
eV | -26077.524 | 0.457 | -26077.067 | -26085.571 | 0.412 | -26085.159 | 8.047 | 0.045 | 8.092 | 0.000 | 26085.571 |