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Showing results 100 to 119 of 830 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Oct-2021	/cyc/ox1 s_cyc_17_32_1_x11-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6583891; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_34_1_x00-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6916344; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_34_1_x00-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6910925; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_34_1_x00-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6928328; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_34_1_x11-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6766; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_43_1_x00-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6928785; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_43_1_x00-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6883104; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_43_1_x00-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6853746; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_43_1_x11-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6877377; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_71_1_x00-x11	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6641705; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_34_1_000-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6603514; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_34_1_000-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.642508; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_34_1_000-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6314004; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_34_1_011-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6610647; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_34_1_101-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.662797; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_34_1_110-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.644234; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_43_1_000-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6601813; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_43_1_000-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6400698; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_43_1_000-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6341521; Eh
2-Oct-2021	/cyc/ox1 s_cyc_23_43_1_011-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6568642; Eh

Showing results 100 to 119 of 830 < previous next >