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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 | -94.0236955 | -94.3811035 | 0.3574080 | 0.0000000 | 94.3811035 | ||||||
cm-1 | 7820.9 | 8504.6 | -683.7 | ||||||||
eV | -2558.515 | 0.970 | -2557.545 | -2568.240 | 1.054 | -2567.186 | 9.726 | -0.085 | 9.641 | 0.000 | 2568.240 |