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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Aug-2021 | Fe_pbp_2_VAC_HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1814.92781958; Eh | ||||
27-Aug-2021 | Fe_pbp_3_VAC_HS_calcfc | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1661.26629945; Eh | ||||
27-Aug-2021 | Fe_pbp_4_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1798.91376684; Eh | ||||
7-Jul-2023 | feco4 | Li, Hsien-Chin | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1716.55229955; Eh | ||||
7-Jul-2023 | feco5 | Li, Hsien-Chin | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1829.87902685; Eh | ||||
18-Mar-2019 | FeH_(PNHP) | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1606.86520449; Eh | ||||
13-Nov-2023 | FeHMDS2-NITHFb | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2102.36298265; Eh | ||||
13-Nov-2023 | FeHMDS2-THF | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2102.38399413; Eh | ||||
13-Nov-2023 | FeN3_fragment | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2743.31554813; Eh | ||||
18-Mar-2019 | FeN_assisted_CN_cleavage | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2238.41661772; Eh | ||||
31-Mar-2023 | Fenamidone_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1296.13301565; Eh | ||||
31-Mar-2023 | Fenamidone_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1296.12778896; Eh | ||||
31-Mar-2023 | Fenamidone_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1296.12744345; Eh | ||||
31-Mar-2023 | Fenamidone_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1296.15656906; Eh | ||||
31-Mar-2023 | Fenamidone_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1296.15626193; Eh | ||||
27-Sep-2022 | fenamidone_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1295.79971940; Eh | ||||
27-Sep-2022 | fenamidone_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1295.78263398; Eh | ||||
27-Sep-2022 | fenamidone_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) | -1296.0713559; Eh | ||||
27-Sep-2022 | fenamidone_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) | -1296.0946071; Eh | ||||
27-Sep-2022 | fenamidone_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1295.80869050; Eh |