BRIANQC¶
Input File 
Description 

Geometry optimization for hydroxyl with sto3g 

Water with sto3g 

Geometry optimization for ethane with sto3g, wb97x longrange corrected functional with sg1 grid 

Geometry optimization for ethane with sto3g 

Hydroxyl with sto3g 

Geometry optimization for hydroxyl with sto3g 

Water with sto3g frequencies 

Water with sto3g, lcvv10 with sg1 grid the vv10 b and c parameters are manually set to also check dft parameter passing through the BrianQC API 

Water with sto3g, b3lyp with sg1 grid 

Water with ccpvqz 

Pentacene with ccpvdz, b3lyp with eml(50,110) grid 

Hydroxyl with sto3g 

Hydroxyl with sto3g frequencies 

Water with modified sto3g to test linearlydependent basis 

Geometry optimization for ethane with sto3g, b3lyp with sg1 grid 

Hydroxyl with sto3g, b3lyp with sg1 grid 

Water with sto3g, wb97x longrange corrected functional with sg1 grid the omega of the functional is manually set to also check dft parameter passing through the BrianQC API 