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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 | -539.4350579 | -539.7541807 | 0.3191228 | 0.0000000 | 539.7541807 | ||||||
cm-1 | 1238.2 | 1024.1 | 214.1 | ||||||||
eV | -14678.774 | 0.154 | -14678.621 | -14687.458 | 0.127 | -14687.331 | 8.684 | 0.027 | 8.710 | 0.000 | 14687.458 |