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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 | -129.7788840 | -130.1396294 | 0.3607454 | 0.0000000 | 130.1396294 | ||||||
cm-1 | 2891.8 | 2933.9 | -42.2 | ||||||||
eV | -3531.463 | 0.359 | -3531.104 | -3541.279 | 0.364 | -3540.916 | 9.816 | -0.005 | 9.811 | 0.000 | 3541.279 |