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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 | -27.4288954 | -27.7688226 | 0.3399271 | 0.0000000 | 27.7688226 | ||||||
cm-1 | 10175.8 | 10862.4 | -686.6 | ||||||||
eV | -746.378 | 1.262 | -745.117 | -755.628 | 1.347 | -754.281 | 9.250 | -0.085 | 9.165 | 0.000 | 755.628 |