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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | vernolate_CONF97_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.99195521; Eh | |||
 | 17-Jan-2023 | vernolate_CONF97_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98211337; Eh | |||
 | 17-Jan-2023 | vernolate_CONF98_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.97705268; Eh | |||
 | 17-Jan-2023 | vernolate_CONF98_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.99192233; Eh | |||
 | 17-Jan-2023 | vernolate_CONF98_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98207097; Eh | |||
 | 17-Jan-2023 | vernolate_CONF99_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.97766819; Eh | |||
 | 17-Jan-2023 | vernolate_CONF99_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.99248678; Eh | |||
 | 17-Jan-2023 | vernolate_CONF99_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98366417; Eh | |||
 | 17-Jan-2023 | vernolate_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.97938937; Eh | |||
 | 17-Jan-2023 | vernolate_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.99449309; Eh | |||
 | 17-Jan-2023 | vernolate_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98495650; Eh | |||
 | 20-Jan-2021 | Vertine | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVTZ AUG-CC-PVTZ GEN | -1439.04368316; Eh | |||
 | 26-Jan-2023 | vinclozolin_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1663.63228012; Eh | |||
 | 26-Jan-2023 | vinclozolin_CONF1_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) | -1663.8798775; Eh | |||
 | 26-Jan-2023 | vinclozolin_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1663.65000027; Eh | |||
 | 26-Jan-2023 | vinclozolin_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) | -1663.896508; Eh | |||
 | 26-Jan-2023 | vinclozolin_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1663.64292884; Eh | |||
 | 26-Jan-2023 | vinclozolin_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) | -1663.8905395; Eh | |||
 | 26-Jan-2023 | vinclozolin_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1663.63013043; Eh | |||
 | 26-Jan-2023 | vinclozolin_CONF2_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) | -1663.8780745; Eh |