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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 | -129.9742901 | -130.3376714 | 0.3633813 | 0.0000000 | 130.3376714 | ||||||
cm-1 | 2907.5 | 2966.4 | -58.8 | ||||||||
eV | -3536.780 | 0.360 | -3536.420 | -3546.668 | 0.368 | -3546.301 | 9.888 | -0.007 | 9.881 | 0.000 | 3546.668 |