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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 | -56.1512660 | -56.5242165 | 0.3729504 | 0.0000000 | 56.5242165 | ||||||
cm-1 | 7004.3 | 7334.4 | -330.0 | ||||||||
eV | -1527.954 | 0.868 | -1527.085 | -1538.102 | 0.909 | -1537.193 | 10.148 | -0.041 | 10.108 | 0.000 | 1538.102 |