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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 | -2647.0713897 | -2647.4464485 | 0.3750588 | 0.0000000 | 2647.4464485 | ||||||
cm-1 | 528.6 | 361.7 | 166.9 | ||||||||
eV | -72030.476 | 0.066 | -72030.410 | -72040.682 | 0.045 | -72040.637 | 10.206 | 0.021 | 10.227 | 0.000 | 72040.682 |