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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 | -243.3454677 | -243.7295446 | 0.3840769 | 0.0000000 | 243.7295446 | ||||||
cm-1 | 2906.7 | 3928.9 | -1022.2 | ||||||||
eV | -6621.767 | 0.360 | -6621.407 | -6632.218 | 0.487 | -6631.731 | 10.451 | -0.127 | 10.325 | 0.000 | 6632.218 |