Browsing by Title
Showing results 194852 to 194871 of 317981
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jan-2023 | acetochlor_CONF204_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.05139887; Eh | |||
 | 17-Jan-2023 | acetochlor_CONF204_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) | -1211.2950894; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF204_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04210987; Eh | |||
 | 17-Jan-2023 | acetochlor_CONF204_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) | -1211.2875714; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF205_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02462480; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF205_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04914328; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF205_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04039856; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF206_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02355486; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF206_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04743026; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF206_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.03896514; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF207_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02590908; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF207_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.05046595; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF207_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04142168; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF208_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02592232; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF208_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.05049047; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF208_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04116091; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF212_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02529454; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF212_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04983602; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF212_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04054660; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF214_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04475281; Eh |