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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 | -129.9732738 | -130.3445399 | 0.3712661 | 0.0000000 | 130.3445399 | ||||||
cm-1 | 3052.2 | 3070.8 | -18.7 | ||||||||
eV | -3536.753 | 0.378 | -3536.374 | -3546.855 | 0.381 | -3546.475 | 10.103 | -0.002 | 10.100 | 0.000 | 3546.855 |