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Showing results 1173 to 1192 of 4184 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
2-Oct-2021	/cyc/ox1 z_cyc_23_43_1_010-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.621189; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_43_1_010-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6389993; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_43_1_010-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6169499; Eh
2-Oct-2021	/cyc/ox1 z_cyc_23_43_1_100-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6272705; Eh
2-Oct-2021	/cyc/ox1 z_cyc_34_34_1_001-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6781675; Eh
2-Oct-2021	/cyc/ox1 z_cyc_34_34_1_010-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6943652; Eh
2-Oct-2021	/cyc/ox1 z_cyc_34_34_1_100-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6961419; Eh
2-Oct-2021	/cyc/ox1 z_cyc_34_43_1_001-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6817974; Eh
2-Oct-2021	/cyc/ox1 z_cyc_34_43_1_001-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.7023472; Eh
2-Oct-2021	/cyc/ox1 z_cyc_34_43_1_001-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6908207; Eh
2-Oct-2021	/cyc/ox1 z_cyc_34_43_1_010-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.7139476; Eh
2-Oct-2021	/cyc/ox1 z_cyc_34_45_1_001-0x1	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6366701; Eh

Showing results 1173 to 1192 of 4184 < previous next >