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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 | -153.4085518 | -153.7931238 | 0.3845720 | 0.0000000 | 153.7931238 | ||||||
cm-1 | 11440.1 | 12163.4 | -723.3 | ||||||||
eV | -4174.459 | 1.418 | -4173.041 | -4184.924 | 1.508 | -4183.416 | 10.465 | -0.090 | 10.375 | 0.000 | 4184.924 |