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Showing results 170 to 189 of 830 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Oct-2021	/cyc/ox1 z_cyc_17_32_1_x10-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6178671; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_34_1_x01-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6694322; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_34_1_x10-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6596993; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_34_1_x10-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6756445; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_34_1_x10-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6644864; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_43_1_x01-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6843969; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_43_1_x01-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6960003; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_43_1_x10-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6613782; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_43_1_x10-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6826783; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_43_1_x10-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6705686; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_71_1_x01-x01	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6749513; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_71_1_x01-x10	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.662371; Eh
2-Oct-2021	/cyc/ox1 z_cyc_17_71_1_x10-x10	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6375491; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_34_1_001-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6473353; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_34_1_001-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6559999; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_34_1_010-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6231566; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_34_1_010-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6317842; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_34_1_010-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6298579; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_34_1_100-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6233547; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_43_1_001-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6435915; Eh

Showing results 170 to 189 of 830 < previous next >