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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 | -342.9902256 | -343.3029980 | 0.3127725 | 0.0000000 | 343.3029980 | ||||||
cm-1 | 330.3 | 425.7 | -95.4 | ||||||||
eV | -9333.239 | 0.041 | -9333.198 | -9341.750 | 0.053 | -9341.697 | 8.511 | -0.012 | 8.499 | 0.000 | 9341.750 |