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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 | -138.1297136 | -138.4399716 | 0.3102580 | 0.0000000 | 138.4399716 | ||||||
cm-1 | 5781.6 | 5296.3 | 485.4 | ||||||||
eV | -3758.701 | 0.717 | -3757.984 | -3767.143 | 0.657 | -3766.487 | 8.443 | 0.060 | 8.503 | 0.000 | 3767.143 |