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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 | -2670.6017960 | -2671.0293909 | 0.4275949 | 0.0000000 | 2671.0293909 | ||||||
| cm-1 | 388.3 | 334.6 | 53.7 | ||||||||
| eV | -72670.771 | 0.048 | -72670.722 | -72682.406 | 0.041 | -72682.365 | 11.635 | 0.007 | 11.642 | 0.000 | 72682.406 |