Browsing by Title
Showing results 281374 to 281393 of 318554
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jan-2023 | pethoxamid_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.45200683; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.44203749; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF74_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42694243; Eh | |||
 | 17-Jan-2023 | pethoxamid_CONF74_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1288.7029852; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF74_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.45246252; Eh | |||
 | 17-Jan-2023 | pethoxamid_CONF74_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1288.7175067; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF74_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.44305963; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF755_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42040906; Eh | |||
 | 17-Jan-2023 | pethoxamid_CONF75_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1288.7029854; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF75_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42694494; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF75_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.45227035; Eh | |||
 | 17-Jan-2023 | pethoxamid_CONF75_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1288.7175051; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF75_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.44301949; Eh | |||
 | 17-Jan-2023 | pethoxamid_CONF76_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1288.7029856; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF76_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42700308; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF76_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.45233134; Eh | |||
 | 17-Jan-2023 | pethoxamid_CONF76_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1288.7175048; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF76_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.44319325; Eh | |||
 | 17-Jan-2023 | pethoxamid_CONF78_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1288.7029855; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF78_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42701275; Eh |