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Showing results 2130 to 2149 of 4602 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Jun-2020	H6H_ONIOM_HAT2-C7	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-107.6871372; Eh
23-Jun-2020	H6H_ONIOM_P_H	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-20.4733895; Eh
23-Jun-2020	H6H_ONIOM_P_OH-C6	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-120.8049891; Eh
23-Jun-2020	H6H_ONIOM_P_OH-C7	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-145.9285437; Eh
23-Jun-2020	H6H_ONIOM_RI-C6	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-116.2352725; Eh
23-Jun-2020	H6H_ONIOM_RI-C7	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-116.6825587; Eh
23-Jun-2020	H6H_ONIOM_RI-C7pi	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-121.5556096; Eh
23-Jun-2020	H6H_ONIOM_TS_OH-C6	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-113.6636483; Eh
23-Jun-2020	H6H_ONIOM_TS_OH-C7	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-110.4623288; Eh
19-Oct-2022	h7	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-7.5905787; Eh
18-Oct-2022	h7	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-7.5905787; Eh
13-Feb-2023	h7	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-7.5905787; Eh
18-Oct-2022	h8	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-8.6740564; Eh
19-Oct-2022	h8	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-8.6740564; Eh
13-Feb-2023	h8	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-8.6740564; Eh
2-Aug-2023	hbtp_ox_p_m_ts	Artigas, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	DEF2SVP	-1688.40662029; Eh
2-Aug-2023	hbtp_ox_p_m_ts_spe	Artigas, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1690.1551053; Eh
2-Aug-2023	hbtp_ox_p_opt	Artigas, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1688.45806394; Eh
2-Aug-2023	hbtp_ox_p_spe	Artigas, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1690.2052404; Eh
2-Aug-2023	hbtp_scholl_pm_opt	Artigas, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1612.15052890; Eh

Showing results 2130 to 2149 of 4602 < previous next >