return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for P2+ (phosphorus dimer cation)

INChI
InChI=1S/P2/c1-2/q+1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   244  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   239  
HOMO-LUMO Energies HOMO energies   236  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x237  
Internal Coordinates bond lengths bond angles x237x
Products of moments of inertia moments of inertia x228x
Rotational Constants rotational constants x236x
Point Group  240 
Vibrations Vibrational Frequencies vibrations x236x
Vibrational Intensities  236 
Zero-point energies x236x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   129  
Dipole dipole  140 
Quadrupole quadrupole  138 
Polarizability polarizability  141 
Other results Spin   237  
Number of basis functions   40  
Diagnostics   1  
Conformations   1