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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Apr-2023 | lactofen_CONF137_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.24342652; Eh | |||
 | 25-Apr-2023 | lactofen_CONF137_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.26533692; Eh | |||
 | 25-Apr-2023 | lactofen_CONF138_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.24154642; Eh | |||
 | 25-Apr-2023 | lactofen_CONF138_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) | -2074.7111976; Eh | |||
 | 25-Apr-2023 | lactofen_CONF138_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.26574158; Eh | |||
 | 25-Apr-2023 | lactofen_CONF138_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.25667300; Eh | |||
 | 25-Apr-2023 | lactofen_CONF139_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.24155524; Eh | |||
 | 25-Apr-2023 | lactofen_CONF139_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) | -2074.7111977; Eh | |||
 | 25-Apr-2023 | lactofen_CONF139_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.26580780; Eh | |||
 | 25-Apr-2023 | lactofen_CONF139_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.25658741; Eh | |||
 | 25-Apr-2023 | lactofen_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.24398026; Eh | |||
 | 25-Apr-2023 | lactofen_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.26607731; Eh | |||
 | 25-Apr-2023 | lactofen_CONF13_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.25583153; Eh | |||
 | 25-Apr-2023 | lactofen_CONF140_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.24301883; Eh | |||
 | 25-Apr-2023 | lactofen_CONF140_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.26564370; Eh | |||
 | 25-Apr-2023 | lactofen_CONF141_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.24318434; Eh | |||
 | 25-Apr-2023 | lactofen_CONF141_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.26575959; Eh | |||
 | 25-Apr-2023 | lactofen_CONF142_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.24296942; Eh | |||
 | 25-Apr-2023 | lactofen_CONF142_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.26574806; Eh | |||
 | 25-Apr-2023 | lactofen_CONF143_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2074.24289137; Eh |