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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 | -896.9647194 | -897.3253072 | 0.3605878 | 0.0000000 | 897.3253072 | ||||||
cm-1 | 3892.4 | 3316.1 | 576.3 | ||||||||
eV | -24407.651 | 0.483 | -24407.169 | -24417.463 | 0.411 | -24417.052 | 9.812 | 0.071 | 9.884 | 0.000 | 24417.463 |