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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 | -498.9942820 | -499.4031532 | 0.4088713 | 0.0000000 | 499.4031532 | ||||||
| cm-1 | 7385.1 | 8008.1 | -623.0 | ||||||||
| eV | -13578.325 | 0.916 | -13577.409 | -13589.451 | 0.993 | -13588.458 | 11.126 | -0.077 | 11.049 | 0.000 | 13589.451 |