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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 | -129.7936330 | -130.1557932 | 0.3621602 | 0.0000000 | 130.1557932 | ||||||
cm-1 | 2869.7 | 2892.8 | -23.1 | ||||||||
eV | -3531.864 | 0.356 | -3531.509 | -3541.719 | 0.359 | -3541.361 | 9.855 | -0.003 | 9.852 | 0.000 | 3541.719 |