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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 | -78.8385043 | -79.1396889 | 0.3011846 | 0.0000000 | 79.1396889 | ||||||
| cm-1 | 12849.8 | 12525.4 | 324.5 | ||||||||
| eV | -2145.305 | 1.593 | -2143.712 | -2153.500 | 1.553 | -2151.948 | 8.196 | 0.040 | 8.236 | 0.000 | 2153.500 |