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Electron Affinity calculation details for ClF+ (Sulfur monoxide)

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 B1B95/aug-cc-pVDZ
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -473.3987439     -473.4389803     0.0402364    
cm-1   552.1     431.2     120.9  
eV -12881.835 0.068 -12881.766 -12882.930 0.053 -12882.876 1.095 0.015 1.110
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).

State 2 (1Σ)

Jump to S1C1
Energy calculated at B1B95/aug-cc-pVDZ
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -473.3987439     -473.4389803     0.0402364    
cm-1   552.1     431.2     120.9  
eV -12881.835 0.068 -12881.766 -12882.930 0.053 -12882.876 1.095 0.015 1.110
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).