Browsing by Subject Homogeneous catalysis
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Jun-2018 | 21F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2408.26890842; Eh | ||||
16-Jan-2023 | 3-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.861986; Eh | ||||
16-Mar-2021 | 3intI_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 3intI_T_TZVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2TZVP | - | ||||
16-Mar-2021 | 3intII_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 3tsI_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 3tsII_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | ||||
16-Jan-2023 | 4-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8580785; Eh | ||||
16-Jan-2023 | 5-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8467137; Eh | ||||
16-Jan-2023 | 6-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1576.2366855; Eh | ||||
16-Jan-2023 | 7-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1576.2348318; Eh | ||||
16-Jan-2023 | 8-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UB3PW91 | DEF2SVP | -1501.1359635; Eh | ||||
28-Feb-2024 | AcCN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -132.647080965; Eh | ||||
24-Jun-2019 | Acetaldehyde | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GEN | -153.745493102; Eh | ||||
16-Jan-2023 | acetone | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -192.9453042; Eh | ||||
18-Mar-2019 | Adduct_formanilide_NO | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2006.39697050; Eh | ||||
18-Mar-2019 | Adduct_formanilide_ON | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2006.40091564; Eh | ||||
18-Mar-2019 | Adduct_Methanol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1721.35503657; Eh | ||||
18-Mar-2019 | Adduct_Methyl_formanilide_NO | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2045.68703469; Eh | ||||
18-Mar-2019 | Adduct_Methyl_formanilide_ON | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2045.68671979; Eh |