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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 | -474.7508261 | -475.2812324 | 0.5304063 | 0.0000000 | 475.2812324 | ||||||
| cm-1 | 3201.7 | 4637.2 | -1435.4 | ||||||||
| eV | -12918.627 | 0.397 | -12918.230 | -12933.060 | 0.575 | -12932.485 | 14.433 | -0.178 | 14.255 | 0.000 | 12933.060 |