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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 | -173.9832953 | -174.5027553 | 0.5194601 | 0.0000000 | 174.5027553 | ||||||
| cm-1 | 816.5 | 1135.5 | -319.1 | ||||||||
| eV | -4734.326 | 0.101 | -4734.225 | -4748.461 | 0.141 | -4748.321 | 14.135 | -0.040 | 14.096 | 0.000 | 4748.461 |