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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 | -94.0728849 | -94.4338876 | 0.3610027 | 0.0000000 | 94.4338876 | ||||||
cm-1 | 7776.7 | 8393.7 | -616.9 | ||||||||
eV | -2559.853 | 0.964 | -2558.889 | -2569.677 | 1.041 | -2568.636 | 9.823 | -0.076 | 9.747 | 0.000 | 2569.677 |