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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 | -539.7562506 | -540.0685724 | 0.3123218 | 0.0000000 | 540.0685724 | ||||||
cm-1 | 1183.7 | 1002.5 | 181.2 | ||||||||
eV | -14687.515 | 0.147 | -14687.368 | -14696.013 | 0.124 | -14695.889 | 8.499 | 0.022 | 8.521 | 0.000 | 14696.013 |