Browsing by Subject Molybdenum
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jan-2023 | 1-red-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1139.9266952; Eh | ||||
16-Jan-2023 | 1-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1138.7508447; Eh | ||||
16-Jan-2023 | 10-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -362.3730327; Eh | ||||
16-Jan-2023 | 11-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3273807; Eh | ||||
16-Jan-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh | ||||
16-Jan-2023 | 3-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.861986; Eh | ||||
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 | ||||
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 | ||||
24-Jun-2019 | Aniline | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GEN | -287.406606469; Eh | ||||
16-Jan-2023 | aniline | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -192.9453042; Eh | ||||
24-Jun-2019 | Ethanol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GEN | -154.952432732; Eh | ||||
27-Aug-2019 | Fe-ts-10-11 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -2123.23274107; Eh | ||||
24-Jun-2019 | Fe-ts-12-13 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -2123.23274107; Eh | ||||
24-Jun-2019 | Formaldehyde | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GEN | -114.444173546; Eh | ||||
24-Jun-2019 | Formanilide-cis | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GEN | -400.693157100; Eh |