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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 | -129.9011130 | -130.2727967 | 0.3716837 | 0.0000000 | 130.2727967 | ||||||
cm-1 | 4168.8 | 2896.8 | 1272.0 | ||||||||
eV | -3534.789 | 0.517 | -3534.272 | -3544.903 | 0.359 | -3544.544 | 10.114 | 0.158 | 10.272 | 0.000 | 3544.903 |