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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2023 | butamifos_CONF59_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.10437458; Eh | |||
 | 6-Mar-2023 | butamifos_CONF59_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.12359125; Eh | |||
 | 6-Mar-2023 | butamifos_CONF59_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11169923; Eh | |||
 | 6-Mar-2023 | butamifos_CONF61_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.10440611; Eh | |||
 | 6-Mar-2023 | butamifos_CONF61_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.12374402; Eh | |||
 | 6-Mar-2023 | butamifos_CONF61_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11175037; Eh | |||
 | 6-Mar-2023 | butamifos_CONF68_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.10329766; Eh | |||
 | 6-Mar-2023 | butamifos_CONF82_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) | -1658.419698; Eh | |||
 | 6-Mar-2023 | butamifos_CONF82_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.10617177; Eh | |||
 | 6-Mar-2023 | butamifos_CONF82_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.12601314; Eh | |||
 | 6-Mar-2023 | butamifos_CONF82_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) | -1658.4380683; Eh | |||
 | 6-Mar-2023 | butamifos_CONF82_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) | -1658.4274978; Eh | |||
 | 6-Mar-2023 | butamifos_CONF82_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11433949; Eh | |||
 | 20-May-2022 | Butanol | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -233.665638247; Eh | |||
 | 24-Jul-2023 | butene_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -156.87939964; Eh | |||
 | 24-Jul-2023 | butene_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -156.87939404; Eh | |||
 | 24-Jul-2023 | butene_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -156.71848794; Eh | |||
 | 4-Jan-2024 | butenone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.60514076; Eh | |||
| 4-Jan-2024 | butenone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.57615812; Eh | |||
| 4-Jan-2024 | butenone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.31778734; Eh |