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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 | -93.6961319 | -94.0402612 | 0.3441293 | 0.0000000 | 94.0402612 | ||||||
cm-1 | 7777.8 | 8478.2 | -700.4 | ||||||||
eV | -2549.601 | 0.964 | -2548.637 | -2558.966 | 1.051 | -2557.914 | 9.364 | -0.087 | 9.277 | 0.000 | 2558.966 |