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Electron Affinity calculation details for PCl (phosphorus chloride)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
2 1 yes C*V 1Σ

State 1 (3Σ)

Jump to S2C1
Energy calculated at QCISD/3-21G
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -796.3928560     -796.4148786     0.0220226    
cm-1   190.2     157.6     32.6  
eV -21670.952 0.024 -21670.928 -21671.551 0.020 -21671.531 0.599 0.004 0.603
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).

State 2 (1Σ)

Jump to S1C1
Energy calculated at QCISD/3-21G
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -796.3928560     -796.4148786     0.0220226    
cm-1   190.2     157.6     32.6  
eV -21670.952 0.024 -21670.928 -21671.551 0.020 -21671.531 0.599 0.004 0.603
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).