Browsing by Subject Benzene Isomers
Showing results 1 to 20 of 223
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jul-2024 | /Example_of_Polyrate_Files Input_Files | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -232.022227349; Eh | |||
 | 28-Jul-2024 | /Isomer_1006t 1006t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -231.921842591; Eh | |||
 | 28-Jul-2024 | /Isomer_1006t Prod_1006t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -232.033666506; Eh | |||
 | 28-Jul-2024 | /Isomer_1006t TS_1006t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-311G(D) | -231.917893653; Eh | |||
 | 28-Jul-2024 | /Isomer_1034t 1034t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -231.957535115; Eh | |||
 | 28-Jul-2024 | /Isomer_1034t Prod_1034t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -231.968130111; Eh | |||
 | 28-Jul-2024 | /Isomer_1034t TS_1034t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-311G(D) | -231.873929291; Eh | |||
 | 28-Jul-2024 | /Isomer_1086t 1086t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -231.907922816; Eh | |||
 | 28-Jul-2024 | /Isomer_1086t Prod_1086t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -231.964353961; Eh | |||
 | 28-Jul-2024 | /Isomer_1086t TS_1086t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-311G(D) | -231.906069917; Eh | |||
 | 28-Jul-2024 | /Isomer_1189t 1189t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -231.984824650; Eh | |||
 | 28-Jul-2024 | /Isomer_1189t Prod_1189t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -232.017155597; Eh | |||
 | 28-Jul-2024 | /Isomer_1189t TS_1189t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-311G(D) | -231.952627910; Eh | |||
 | 28-Jul-2024 | /Isomer_1235t 1235t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -231.945544835; Eh | |||
 | 28-Jul-2024 | /Isomer_1235t Prod_1235t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -232.004174009; Eh | |||
 | 28-Jul-2024 | /Isomer_1235t TS_1235t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-311G(D) | -231.918661493; Eh | |||
 | 28-Jul-2024 | /Isomer_1359t 1359t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -231.911226512; Eh | |||
 | 28-Jul-2024 | /Isomer_1359t Prod_1359t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -232.035536168; Eh | |||
 | 28-Jul-2024 | /Isomer_1359t TS_1359t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-311G(D) | -231.905441508; Eh | |||
 | 28-Jul-2024 | /Isomer_1457t 1457t | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311G(D) | -231.944785617; Eh |