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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 | -62.2574207 | -62.6456329 | 0.3882122 | 0.0000000 | 62.6456329 | ||||||
cm-1 | 565.2 | 567.6 | -2.4 | ||||||||
eV | -1694.111 | 0.070 | -1694.041 | -1704.674 | 0.070 | -1704.604 | 10.564 | -0.000 | 10.563 | 0.000 | 1704.674 |