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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2023 | folpet_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2329.44589166; Eh | |||
 | 6-Mar-2023 | folpet_CONF1_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) | -2329.6931312; Eh | |||
 | 6-Mar-2023 | folpet_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2329.46366073; Eh | |||
 | 6-Mar-2023 | folpet_CONF1_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) | -2329.6861064; Eh | |||
 | 6-Mar-2023 | folpet_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2329.45572061; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.48778889; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51335985; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50989562; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.48759406; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51293336; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50947862; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.48725331; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51266701; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF12_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50889138; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.48725910; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51244471; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF13_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50883214; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.48676414; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.51267591; Eh | |||
 | 25-Apr-2023 | fomesafen_CONF14_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2296.50896157; Eh |