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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 | -44.1556189 | -44.4973811 | 0.3417622 | 0.0000000 | 44.4973811 | ||||||
| cm-1 | 3936.6 | 3649.6 | 287.0 | ||||||||
| eV | -1201.535 | 0.488 | -1201.047 | -1210.835 | 0.452 | -1210.383 | 9.300 | 0.036 | 9.335 | 0.000 | 1210.835 |