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Showing results 41 to 60 of 830 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2021	/cyc//cyc ox2 s_cyc_34_34_2_110-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4432342; Eh
3-Oct-2021	/cyc//cyc ox2 s_cyc_34_43_2_101-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4412291; Eh
3-Oct-2021	/cyc//cyc ox2 s_cyc_34_43_2_110-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4304599; Eh
3-Oct-2021	/cyc//cyc ox2 s_cyc_34_67_2_011-11x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3871954; Eh
3-Oct-2021	/cyc//cyc ox2 s_cyc_34_67_2_101-11x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3887156; Eh
3-Oct-2021	/cyc//cyc ox2 s_cyc_34_76_2_011-11x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4044657; Eh
3-Oct-2021	/cyc//cyc ox2 s_cyc_34_76_2_101-11x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3938848; Eh
3-Oct-2021	/cyc//cyc ox2 z_cyc_17_32_2_x01-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.376276; Eh
3-Oct-2021	/cyc//cyc ox2 z_cyc_17_32_2_x10-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3680879; Eh
3-Oct-2021	/cyc//cyc ox2 z_cyc_34_54_2_111-0x1	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3974662; Eh
2-Oct-2021	/cyc/ox1 d_cyc_12_17_1_x01-x01	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6049922; Eh
2-Oct-2021	/cyc/ox1 d_cyc_12_34_1_x01-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6481203; Eh
2-Oct-2021	/cyc/ox1 d_cyc_12_34_1_x01-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6233506; Eh
2-Oct-2021	/cyc/ox1 d_cyc_12_43_1_x01-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6405389; Eh
2-Oct-2021	/cyc/ox1 d_cyc_17_17_1_x01-x01	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6404598; Eh
2-Oct-2021	/cyc/ox1 d_cyc_17_23_1_x01-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6481262; Eh
2-Oct-2021	/cyc/ox1 d_cyc_17_32_1_x01-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6552471; Eh
2-Oct-2021	/cyc/ox1 d_cyc_17_32_1_x01-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6295273; Eh
2-Oct-2021	/cyc/ox1 d_cyc_17_34_1_x01-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6945133; Eh
2-Oct-2021	/cyc/ox1 d_cyc_17_34_1_x01-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6775739; Eh

Showing results 41 to 60 of 830 < previous next >