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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 | -957.7723610 | -958.0694668 | 0.2971058 | 0.0000000 | 958.0694668 | ||||||
cm-1 | 3752.7 | 3391.6 | 361.1 | ||||||||
eV | -26062.311 | 0.465 | -26061.846 | -26070.396 | 0.421 | -26069.976 | 8.085 | 0.045 | 8.129 | 0.000 | 26070.396 |