A super computer was used to generate these cross-sections of CO2 MOs using the default basis set, and 120 pm C=O distance.

3b1u

3ag 5.23

2b2u LUMO 3.910 eV

1b3g HOMO -14.7 eV

2b2u -19.61 eV

2b1u -19.91 eV

2ag -21.82 eV

1b1u -40.68 eV

1ag -42.09 eV

C-1s -313.6 eV

O-1s -562.8 eV

O-1s -562.8 eV

Orbital

Energy (eV)

Occupancy

1 AG

-562.7839

2.00

2 AG

-562.7826

2.00

3 AG

-313.5936

2.00

4 AG

-42.0927

2.00

5 AG

-40.6770

2.00

6 AG

-21.8233

2.00

7 AG

-19.9063

2.00

8 AG

-19.6076

2.00

9 AG

-19.6076

2.00

10 AG

-14.6775

2.00

11 AG

-14.6775

2.00

12 AG

3.9101

0.00

13 AG

3.9101

0.00

14 AG

5.2284

0.00

 

Basis set: C631G+

1 AG

-562.4295

2.00

2 AG

-562.4283

2.00

3 AG

-312.6817

2.00

4 AG

-41.0862

2.00

5 AG

-39.6162

2.00

6 AG

-21.7440

2.00

7 AG

-19.8354

2.00

8 AG

-18.9124

2.00

9 AG

-18.9124

2.00

10 AG

-14.5979

2.00

11 AG

-14.5979

2.00

12 AG

5.0523

0.00

13 AG

5.0523

0.00

14 AG

6.6404

0.00

 

Calculated using DISCO, an experimental code for direct SCF and MP2 calculations. The C631G+ Basis set was used to calculate the energies.