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Showing results 65 to 84 of 867 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
2-Oct-2021	/cyc/ox1 d_cyc_34_34_1_100-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.7079948; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_43_1_010-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.714869; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_43_1_100-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6995592; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_45_1_100-1x0	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6416987; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_54_1_010-1x0	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6421573; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_54_1_100-1x0	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6247421; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_67_1_010-10x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6323126; Eh

Showing results 65 to 84 of 867 < previous next >