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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 | -1044.6450585 | -1044.9049095 | 0.2598510 | 0.0000000 | 1044.9049095 | ||||||
| cm-1 | 895.1 | 809.5 | 85.6 | ||||||||
| eV | -28426.238 | 0.111 | -28426.127 | -28433.309 | 0.100 | -28433.208 | 7.071 | 0.011 | 7.082 | 0.000 | 28433.309 |