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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 | -52.7765240 | -53.1713962 | 0.3948722 | 0.0000000 | 53.1713962 | ||||||
cm-1 | 11701.6 | 13323.1 | -1621.5 | ||||||||
eV | -1436.122 | 1.451 | -1434.671 | -1446.867 | 1.652 | -1445.215 | 10.745 | -0.201 | 10.544 | 0.000 | 1446.867 |