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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
2-Oct-2021	/cyc/ox1 d_cyc_17_43_1_x01-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6959458; Eh
2-Oct-2021	/cyc/ox1 d_cyc_23_34_1_001-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6521986; Eh
2-Oct-2021	/cyc/ox1 d_cyc_23_34_1_100-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.651679; Eh
2-Oct-2021	/cyc/ox1 d_cyc_23_34_1_100-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6201177; Eh
2-Oct-2021	/cyc/ox1 d_cyc_23_43_1_001-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6632542; Eh
2-Oct-2021	/cyc/ox1 d_cyc_23_43_1_001-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6312731; Eh
2-Oct-2021	/cyc/ox1 d_cyc_23_43_1_100-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6349913; Eh
2-Oct-2021	/cyc/ox1 d_cyc_23_43_1_100-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6408833; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_34_1_010-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.7116221; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_34_1_100-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6963022; Eh

Showing results 1 to 20 of 780 next >