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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 | -91.8790667 | -92.3150376 | 0.4359709 | 0.0000000 | 92.3150376 | ||||||
cm-1 | 1161.5 | 1194.4 | -32.9 | ||||||||
eV | -2500.157 | 0.144 | -2500.013 | -2512.020 | 0.148 | -2511.872 | 11.863 | -0.004 | 11.859 | 0.000 | 2512.020 |