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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -957.7599840 | -958.0650330 | 0.3050490 | 0.0000000 | 958.0650330 | ||||||
cm-1 | 4122.4 | 3195.4 | 927.0 | ||||||||
eV | -26061.975 | 0.511 | -26061.463 | -26070.275 | 0.396 | -26069.879 | 8.301 | 0.115 | 8.416 | 0.000 | 26070.275 |