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 | -174.4277911 | -174.8817789 | 0.4539878 | 0.0000000 | 174.8817789 | ||||||
cm-1 | 675.7 | 549.0 | 126.7 | ||||||||
eV | -4746.422 | 0.084 | -4746.338 | -4758.775 | 0.068 | -4758.707 | 12.354 | 0.016 | 12.369 | 0.000 | 4758.775 |