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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 | -596.1122089 | -596.4469461 | 0.3347372 | 0.0000000 | 596.4469461 | ||||||
cm-1 | 1206.2 | 1021.4 | 184.7 | ||||||||
eV | -16221.038 | 0.150 | -16220.889 | -16230.147 | 0.127 | -16230.020 | 9.109 | 0.023 | 9.132 | 0.000 | 16230.147 |