Browsing by Title
Showing results 281419 to 281438 of 318554
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | pethoxamid_CONF89_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) | -1288.7255441; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF89_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.45186435; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF89_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.43946068; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42495592; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.45126025; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.44132780; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF91_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42382537; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF92_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42326701; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.44850292; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF92_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.43882408; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF94_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42427118; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF95_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42323917; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF95_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.44846915; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF95_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.43879845; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF96_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42500578; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF96_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.45147468; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF96_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.44156762; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF97_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42397673; Eh | |||
 | 24-Jun-2023 | peu-int | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2583.22861688; Eh | |||
| 24-Jun-2023 | peu-int-sp-gas | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RM062X | 6-311+G(2DF,2P) | -2583.7598187; Eh |