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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 | -15.4073180 | -15.8231535 | 0.4158355 | 0.0000000 | 15.8231535 | ||||||
cm-1 | 1756.3 | 2755.2 | -998.9 | ||||||||
eV | -419.254 | 0.218 | -419.037 | -430.570 | 0.342 | -430.228 | 11.315 | -0.124 | 11.192 | 0.000 | 430.570 |