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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 | -548.0121100 | -548.4350357 | 0.4229257 | 0.0000000 | 548.4350357 | ||||||
| cm-1 | 697.3 | 1050.8 | -353.5 | ||||||||
| eV | -14912.168 | 0.086 | -14912.081 | -14923.676 | 0.130 | -14923.546 | 11.508 | -0.044 | 11.465 | 0.000 | 14923.676 |