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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 | -48.8342305 | -49.0926417 | 0.2584112 | -48.7678541 | 0.3247876 | ||||||
| cm-1 | 186.2 | 426.8 | -240.6 | ||||||||
| eV | -1328.847 | 0.023 | -1328.824 | -1335.879 | 0.053 | -1335.826 | 7.032 | -0.030 | 7.002 | -1327.041 | 8.838 |