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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 | -477.6287960 | -477.9437911 | 0.3149951 | 0.0000000 | 477.9437911 | ||||||
| cm-1 | 15684.3 | 16028.7 | -344.4 | ||||||||
| eV | -12996.941 | 1.945 | -12994.996 | -13005.512 | 1.987 | -13003.525 | 8.571 | -0.043 | 8.529 | 0.000 | 13005.512 |