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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 | -2571.9170388 | -2572.3458557 | 0.4288169 | 0.0000000 | 2572.3458557 | ||||||
| cm-1 | 1199.2 | 1318.7 | -119.5 | ||||||||
| eV | -69985.422 | 0.149 | -69985.273 | -69997.091 | 0.164 | -69996.927 | 11.669 | -0.015 | 11.654 | 0.000 | 69997.091 |