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Browsing by Author Barroso, Jorge

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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

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