THIETANE=trimethylene sulfide: Borgers, Strauss, JCP 45,947(1966) ! Number of basis functions: 70 Number of energy levels: 13 Energy multiplier: 23.6 V2: -6.82 V3: 0.0 V4: 1.0 V6: 0.0 Temperature/K: 293.15 //////////////////////////////////////////////////////////////////////// Data set for the current calculation should be placed above Data sets can be stacked one after another for a batch calculation Other data sets can be stored below //////////////////////////////////////////////////////////////////////// bicyclo[3.1.0]hexane: P.J.Mjoberg and J.Almlof, Chem.Phys. 29,201(1978) ! Number of basis functions: 50 Number of energy levels: 11 Energy multiplier: 28.54 V2: 20.72 V3: 8.49 V4: 1.0 V6: 0.0 Temperature/K: 293.15 3-bicyclo[3.1.0]hexanone: Bevan...Mjoberg, JACS 100,8161(1978) ! Number of basis functions: 50 Number of energy levels: 11 Energy multiplier: 9.74 V2: 15.512 V3: 2.698 V4: 1.0 V6: 0.0 Temperature/K: 293.15