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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Jun-2023 | fosamine_CONF31_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32950705; Eh | |||
 | 6-Jun-2023 | fosamine_CONF31_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) | -816.4985682; Eh | |||
 | 6-Jun-2023 | fosamine_CONF31_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35205061; Eh | |||
 | 6-Jun-2023 | fosamine_CONF31_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) | -816.5000902; Eh | |||
 | 6-Jun-2023 | fosamine_CONF31_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35257170; Eh | |||
 | 6-Jun-2023 | fosamine_CONF32_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) | -816.4769476; Eh | |||
 | 6-Jun-2023 | fosamine_CONF32_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32986068; Eh | |||
 | 6-Jun-2023 | fosamine_CONF32_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35126424; Eh | |||
 | 6-Jun-2023 | fosamine_CONF32_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35193781; Eh | |||
 | 6-Jun-2023 | fosamine_CONF33_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) | -816.4770961; Eh | |||
 | 6-Jun-2023 | fosamine_CONF33_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32997803; Eh | |||
 | 6-Jun-2023 | fosamine_CONF33_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35213449; Eh | |||
 | 6-Jun-2023 | fosamine_CONF33_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) | -816.4998344; Eh | |||
 | 6-Jun-2023 | fosamine_CONF33_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35291475; Eh | |||
 | 6-Jun-2023 | fosamine_CONF34_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32729540; Eh | |||
 | 6-Jun-2023 | fosamine_CONF34_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35042600; Eh | |||
 | 6-Jun-2023 | fosamine_CONF34_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35121317; Eh | |||
 | 6-Jun-2023 | fosamine_CONF35_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) | -816.4770952; Eh | |||
 | 6-Jun-2023 | fosamine_CONF35_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.33009959; Eh | |||
 | 6-Jun-2023 | fosamine_CONF35_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35167038; Eh |