Browsing by Author Barroso, Jorge
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Feb-2024 | 1 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.09113028; Eh | ||||
3-Feb-2024 | 2 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.09638567; Eh | ||||
3-Feb-2024 | 3 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.08616173; Eh | ||||
18-Aug-2023 | 5_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.58467112; Eh | ||||
18-Aug-2023 | 6_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.55356263; Eh | ||||
8-Jul-2023 | cis-poxa | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -1582.55457390; Eh | ||||
8-Jul-2023 | ethylene | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -78.5126886880; Eh | ||||
18-Aug-2023 | EVP_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.59404388; Eh | ||||
8-Jul-2023 | monomer_1 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -429.631050490; Eh | ||||
8-Jul-2023 | monomer_1-open | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -508.157599659; Eh | ||||
8-Jul-2023 | monomer_10 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -554.268503230; Eh | ||||
8-Jul-2023 | monomer_2 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -501.411807676; Eh | ||||
8-Jul-2023 | monomer_3 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -614.266051963; Eh | ||||
8-Jul-2023 | monomer_4 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -575.430517907; Eh | ||||
8-Jul-2023 | monomer_5 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -555.573874458; Eh | ||||
8-Jul-2023 | monomer_6 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -594.849410367; Eh | ||||
8-Jul-2023 | monomer_7 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -825.712608985; Eh | ||||
8-Jul-2023 | monomer_8 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -712.691068867; Eh | ||||
8-Jul-2023 | monomer_9 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -1334.84624905; Eh | ||||
21-Jul-2023 | Rina_S1 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point Excited state | DFT | def2-TZVP | -2590.713595119; Eh |