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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 | -93.3898949 | -93.7234706 | 0.3335757 | 0.0000000 | 93.7234706 | ||||||
cm-1 | 8021.8 | 8431.7 | -409.9 | ||||||||
eV | -2541.268 | 0.995 | -2540.274 | -2550.345 | 1.045 | -2549.300 | 9.077 | -0.051 | 9.026 | 0.000 | 2550.345 |