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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 | -40.0566477 | -40.5206217 | 0.4639740 | 0.0000000 | 40.5206217 | ||||||
| cm-1 | 7581.9 | 9417.6 | -1835.7 | ||||||||
| eV | -1089.997 | 0.940 | -1089.057 | -1102.622 | 1.168 | -1101.455 | 12.625 | -0.228 | 12.398 | 0.000 | 1102.622 |