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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jan-2023 | pyroxasulfone_CONF25_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.39372843; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.41786246; Eh | |||
 | 17-Jan-2023 | pyroxasulfone_CONF25_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) | -1828.7828574; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF25_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.41845719; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF26_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.39294941; Eh | |||
 | 17-Jan-2023 | pyroxasulfone_CONF26_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) | -1828.7807922; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.41827887; Eh | |||
 | 17-Jan-2023 | pyroxasulfone_CONF26_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) | -1828.78305; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF26_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.41821330; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.39389025; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF32_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.39314837; Eh | |||
 | 17-Jan-2023 | pyroxasulfone_CONF32_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) | -1828.7807906; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF32_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.41867398; Eh | |||
 | 17-Jan-2023 | pyroxasulfone_CONF32_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) | -1828.7830441; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF32_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.41873319; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.39397890; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF41_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.41493006; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.39408577; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF57_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.39768295; Eh | |||
 | 18-Jan-2023 | pyroxasulfone_CONF57_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1828.41940785; Eh |