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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 | -94.0253954 | -94.3858757 | 0.3604803 | 0.0000000 | 94.3858757 | ||||||
cm-1 | 8035.5 | 8775.5 | -739.9 | ||||||||
eV | -2558.561 | 0.996 | -2557.565 | -2568.370 | 1.088 | -2567.282 | 9.809 | -0.092 | 9.717 | 0.000 | 2568.370 |