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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 | -5145.2781286 | -5145.6696530 | 0.3915244 | 0.0000000 | 5145.6696530 | ||||||
cm-1 | 198.1 | 172.1 | 26.1 | ||||||||
eV | -140010.138 | 0.025 | -140010.114 | -140020.792 | 0.021 | -140020.771 | 10.654 | 0.003 | 10.657 | 0.000 | 140020.792 |