ioChem-BD Browse - UdG: Browsing Browse

Browsing by Author Blancafort, Lluís

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 228 to 247 of 867 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Oct-2021	/cyc/ox2 d_cyc_17_43_2_x01-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4545246; Eh
2-Oct-2021	/cyc/ox2 d_cyc_23_34_2_001-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4119691; Eh
2-Oct-2021	/cyc/ox2 d_cyc_23_34_2_100-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.376027; Eh
2-Oct-2021	/cyc/ox2 d_cyc_23_34_2_111-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4084365; Eh
2-Oct-2021	/cyc/ox2 d_cyc_23_34_2_111-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3739138; Eh
2-Oct-2021	/cyc/ox2 d_cyc_23_43_2_001-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4077082; Eh
2-Oct-2021	/cyc/ox2 d_cyc_23_43_2_100-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3960972; Eh
2-Oct-2021	/cyc/ox2 d_cyc_34_43_2_100-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4674568; Eh
2-Oct-2021	/cyc/ox2 d_cyc_34_67_2_111-10x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3838233; Eh
2-Oct-2021	/cyc/ox2 s_cyc_12_17_2_x11-x11	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3524575; Eh
2-Oct-2021	/cyc/ox2 s_cyc_12_34_2_x11-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.398026; Eh
2-Oct-2021	/cyc/ox2 s_cyc_12_34_2_x11-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3740573; Eh
2-Oct-2021	/cyc/ox2 s_cyc_12_43_2_x11-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.375884; Eh
2-Oct-2021	/cyc/ox2 s_cyc_12_71_2_x11-x11	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3899958; Eh
2-Oct-2021	/cyc/ox2 s_cyc_17_17_2_x11-x11	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3647016; Eh
2-Oct-2021	/cyc/ox2 s_cyc_17_23_2_x11-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4094839; Eh
2-Oct-2021	/cyc/ox2 s_cyc_17_23_2_x11-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4032812; Eh
2-Oct-2021	/cyc/ox2 s_cyc_17_32_2_x11-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4024248; Eh
2-Oct-2021	/cyc/ox2 s_cyc_17_32_2_x11-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3978513; Eh
2-Oct-2021	/cyc/ox2 s_cyc_17_34_2_x11-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4301531; Eh

Showing results 228 to 247 of 867 < previous next >