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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2969.7935513 | -2970.1271872 | 0.3336359 | 0.0000000 | 2970.1271872 | ||||||
| cm-1 | 256.5 | 206.3 | 50.3 | ||||||||
| eV | -80812.192 | 0.032 | -80812.161 | -80821.271 | 0.026 | -80821.245 | 9.079 | 0.006 | 9.085 | 0.000 | 80821.271 |