Browsing by Title
Showing results 243749 to 243768 of 318329
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Apr-2023 | fomesafen_CONF25_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50989253; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51144101; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF26_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) | -2296.9187449; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF26_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50970489; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF27_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.48504702; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF27_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2296.9196857; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF27_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51292351; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF27_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) | -2296.9187882; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF27_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50998909; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF2_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) | -2296.8961279; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.48900694; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51249337; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50880597; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF3_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) | -2296.8961277; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.48883369; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51214574; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50828046; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF4_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) | -2296.8960993; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.48902666; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51211858; Eh |