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Showing results 2515 to 2534 of 4773 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Jul-2017	/L-N2Me2/STEP_6 SP_step6_M02_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_6 SP_step6_M04_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
22-Jul-2017	/L-N2Me2/STEP_6 SP_step6_M06_S12g	Angelone, Davide	ADF; 2016	Single point	DFT	TZ2P	-
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_HAT2-C6_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-130.4006465; Eh
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_HAT2-C7_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-134.3905062; Eh
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_P_H_2_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-31.6935534; Eh
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_P_H_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-31.4406945; Eh
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_P_OH-C6_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-104.0388672; Eh
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_P_OH-C7_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-150.9578847; Eh
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_RI-C6_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-125.7553326; Eh
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_RI-C7_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-122.5885819; Eh
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_TS_OH-C6_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-125.7553326; Eh
23-Jun-2020	/LackingHydrogenBond H6H_ONIOM_TS_OH-C7_noHbond	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-122.0856883; Eh
2-Oct-2021	/lin/ox0 s_lin_c_22_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1027.1509686; Eh
2-Oct-2021	/lin/ox0 s_lin_c_23_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1027.1511082; Eh
2-Oct-2021	/lin/ox0 s_lin_c_24_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1027.1482723; Eh
2-Oct-2021	/lin/ox0 s_lin_c_27_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1027.1485841; Eh
2-Oct-2021	/lin/ox0 s_lin_c_33_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1027.1464115; Eh
2-Oct-2021	/lin/ox0 s_lin_c_34_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1027.1444774; Eh
2-Oct-2021	/lin/ox0 s_lin_c_37_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1027.146848; Eh

Showing results 2515 to 2534 of 4773 < previous next >