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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Oct-2022	PMI4-OH-CHO	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-560.3608412; Eh
13-Sep-2021	da-endo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(D,P)	-573.5579309; Eh
13-Sep-2021	da-endo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(D,P)	-573.5331973; Eh
13-Sep-2021	da-exo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(D,P)	-573.5579336; Eh
28-Jul-2022	min_SS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-4199.99747376; Eh
19-Oct-2022	PMI4-NH2-NO2	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-631.2798044; Eh
28-Jul-2022	dmbutanoic_TSIII-IV_carbonyl-S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.2797171; Eh
28-Jul-2022	dmbutanoic_TSIII-IV_oxyl-S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.2606277; Eh
13-Sep-2021	azo-exo-TS-p	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4420854; Eh
19-Oct-2022	PMI4-NH2-CHO	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-540.5450437; Eh

Results 31-40 of 469 (Search time: 0.001 seconds).