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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 | -129.9715019 | -130.3429782 | 0.3714763 | 0.0000000 | 130.3429782 | ||||||
cm-1 | 3016.3 | 3055.7 | -39.4 | ||||||||
eV | -3536.704 | 0.374 | -3536.330 | -3546.813 | 0.379 | -3546.434 | 10.108 | -0.005 | 10.103 | 0.000 | 3546.813 |