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Showing results 3996 to 4015 of 5241 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/OPTFREQ TS_A5A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.28782023; Eh
3-Oct-2019	/OPTFREQ TS_A5PA5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.26917919; Eh
3-Oct-2019	/OPTFREQ TS_A6A7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.27071527; Eh
3-Oct-2019	/OPTFREQ TS_A7A8	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.28590413; Eh
3-Oct-2019	/OPTFREQ TS_B1B2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-4655.20541141; Eh
3-Oct-2019	/OPTFREQ TS_B3A4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.23443593; Eh
12-Jun-2019	/OPTFREQ TS_C1A2	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3674.19607774; Eh
3-Oct-2019	/OPTFREQ TS_C1C2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	-	-	-
3-Oct-2019	/OPTFREQ TS_C1C2P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UB3LYP	-	-3240.47115297; Eh
3-Oct-2019	/OPTFREQ TS_C2C3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	-	-3240.51321170; Eh
3-Oct-2019	/OPTFREQ TS_C2C3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	-	-3240.49682731; Eh
3-Oct-2019	/OPTFREQ TS_C3A9	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3240.54298486; Eh
14-Feb-2023	Optimization_H_complex_l132	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RBLYP	LANL2DZ DEF2TZVP GEN	-2435.14781593; Eh
14-Feb-2023	Optimization_H_complex_l95	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RBLYP	LANL2DZ DEF2TZVP GEN	-2356.51104972; Eh
3-Jan-2023	oq_m062x_6311gdp_acn_s0_min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-311G(D,P)	-1323.95248295; Eh
3-Jan-2023	oq_pbe0_6311gdp_acn_s0_min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	6-311G(D,P)	-1322.93415064; Eh
3-Jan-2023	oq_pbe0_6311gdp_acn_s1_min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE; TD-FC	6-311G(D,P)	-1322.92531398; Eh
3-Jan-2023	oq_pbe0_6311gdp_vac_s0_min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	6-311G(D,P)	-1322.89103709; Eh
3-Jan-2023	oqanion_pbe0_6311gdp_vac_d0_min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UPBE1PBE	6-311G(D,P)	-1322.97065748; Eh
24-Jun-2020	ori-E-P	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	95.572316; Eh

Showing results 3996 to 4015 of 5241 < previous next >