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 | -438.1437924 | -438.4857052 | 0.3419128 | 0.0000000 | 438.4857052 | ||||||
cm-1 | 9522.6 | 9770.1 | -247.5 | ||||||||
eV | -11922.499 | 1.181 | -11921.318 | -11931.803 | 1.211 | -11930.592 | 9.304 | -0.031 | 9.273 | 0.000 | 11931.803 |