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Showing results 60 to 79 of 124 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jul-2022	KIE_ts_oxo_S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2SVP	-4879.60256632; Eh
28-Jul-2022	min_RR	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-4199.99006817; Eh
28-Jul-2022	min_SS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-4199.99747376; Eh
25-Oct-2023	/PathA A1	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3522.63728807; Eh
25-Oct-2023	/PathA A2	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3409.32724192; Eh
25-Oct-2023	/PathA A3	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.87518852; Eh
25-Oct-2023	/PathA A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.86619544; Eh
25-Oct-2023	/PathA A5	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3601.18511623; Eh
25-Oct-2023	/PathA A6	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3601.18156990; Eh
25-Oct-2023	/PathA A7	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3714.47109085; Eh
25-Oct-2023	/PathA A8	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3714.50449946; Eh
25-Oct-2023	/PathA C2H2	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-77.2660200356; Eh
25-Oct-2023	/PathA C2H4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-78.5144755281; Eh
25-Oct-2023	/PathA CO	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-113.260466282; Eh
25-Oct-2023	/PathA Co2CO8	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3671.90365769; Eh
25-Oct-2023	/PathA TSA3A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3487.85447890; Eh
25-Oct-2023	/PathA TSA5A6	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3601.17095265; Eh
25-Oct-2023	/PathA TSA7A8	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3714.45945011; Eh
25-Oct-2023	/PathB B4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.88706156; Eh
25-Oct-2023	/PathB B5	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.88329336; Eh

Showing results 60 to 79 of 124 < previous next >