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Showing results 80 to 99 of 830 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Oct-2021	/cyc/ox1 s_cyc_12_17_1_x00-x11	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6035324; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_17_1_x11-x00	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.5989912; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_34_1_x00-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6461358; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_34_1_x00-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6303599; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_34_1_x00-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6233311; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_34_1_x11-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6443321; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_43_1_x00-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6478932; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_43_1_x00-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6362848; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_43_1_x00-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6236306; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_43_1_x11-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6494251; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_71_1_x00-x11	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6380374; Eh
2-Oct-2021	/cyc/ox1 s_cyc_12_71_1_x11-x00	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6387543; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_17_1_x11-x00	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6319766; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_23_1_x00-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6561465; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_23_1_x00-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6603136; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_23_1_x00-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6446406; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_23_1_x11-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6573039; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_32_1_x00-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6497508; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_32_1_x00-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6516452; Eh
2-Oct-2021	/cyc/ox1 s_cyc_17_32_1_x00-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6364021; Eh

Showing results 80 to 99 of 830 < previous next >