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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 | -7.7602336 | -8.0426798 | 0.2824462 | 0.0000000 | 8.0426798 | ||||||
cm-1 | 206.4 | 669.1 | -462.8 | ||||||||
eV | -211.167 | 0.026 | -211.141 | -218.852 | 0.083 | -218.769 | 7.686 | -0.057 | 7.628 | 0.000 | 218.852 |