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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Sep-2023 | Acephate_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62522331; Eh | |||
 | 22-Sep-2023 | Acephate_CONF4_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) | -1178.78712; Eh | |||
 | 22-Sep-2023 | Acephate_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62338161; Eh | |||
 | 22-Sep-2023 | Acephate_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.60363781; Eh | |||
 | 22-Sep-2023 | Acephate_CONF5_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) | -1178.7673807; Eh | |||
 | 22-Sep-2023 | Acephate_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62491192; Eh | |||
 | 22-Sep-2023 | Acephate_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.60150318; Eh | |||
 | 22-Sep-2023 | Acephate_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62214011; Eh | |||
 | 22-Sep-2023 | Acephate_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62060780; Eh | |||
 | 22-Sep-2023 | Acephate_CONF7_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62146496; Eh | |||
 | 24-Jun-2019 | Acetaldehyde | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GEN | -153.745493102; Eh | |||
 | 31-Mar-2023 | ACETAMINOPHEN_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -515.90263306; Eh | |||
 | 31-Mar-2023 | ACETAMINOPHEN_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -515.89306550; Eh | |||
 | 31-Mar-2023 | ACETAMINOPHEN_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -515.89748299; Eh | |||
 | 31-Mar-2023 | Acetamiprid_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.28741299; Eh | |||
 | 31-Mar-2023 | Acetamiprid_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.23907887; Eh | |||
 | 31-Mar-2023 | Acetamiprid_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.27568404; Eh | |||
 | 31-Mar-2023 | Acetamiprid_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.27566979; Eh | |||
 | 31-Mar-2023 | Acetamiprid_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1067.27566956; Eh | |||
 | 18-Jan-2024 | acetamiprid_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1066.95635687; Eh |