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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 | -15.4438710 | -15.8640551 | 0.4201841 | 0.0000000 | 15.8640551 | ||||||
cm-1 | 1835.4 | 2744.9 | -909.5 | ||||||||
eV | -420.249 | 0.228 | -420.022 | -431.683 | 0.340 | -431.343 | 11.434 | -0.113 | 11.321 | 0.000 | 431.683 |