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Showing results 1294 to 1313 of 4602 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Oct-2021	/cyc/ox2 s_cyc_34_54_2_101-1x1	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.400984; Eh
2-Oct-2021	/cyc/ox2 s_cyc_34_54_2_110-1x1	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3858597; Eh
2-Oct-2021	/cyc/ox2 s_cyc_34_67_2_110-11x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3695146; Eh
2-Oct-2021	/cyc/ox2 s_cyc_34_76_2_110-11x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3953648; Eh
2-Oct-2021	/cyc/ox2 z_cyc_12_34_2_x10-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3686869; Eh
2-Oct-2021	/cyc/ox2 z_cyc_12_43_2_x10-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3777337; Eh
2-Oct-2021	/cyc/ox2 z_cyc_17_23_2_x10-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3754301; Eh
2-Oct-2021	/cyc/ox2 z_cyc_17_34_2_x10-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4246668; Eh
2-Oct-2021	/cyc/ox2 z_cyc_17_43_2_x10-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4318438; Eh
2-Oct-2021	/cyc/ox2 z_cyc_23_34_2_010-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3938248; Eh
2-Oct-2021	/cyc/ox2 z_cyc_23_34_2_111-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3804732; Eh
2-Oct-2021	/cyc/ox2 z_cyc_23_43_2_010-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3910025; Eh
2-Oct-2021	/cyc/ox2 z_cyc_23_43_2_111-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3796752; Eh
2-Oct-2021	/cyc/ox2 z_cyc_23_43_2_111-010	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3902828; Eh
2-Oct-2021	/cyc/ox2 z_cyc_34_34_2_111-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4473018; Eh
2-Oct-2021	/cyc/ox2 z_cyc_34_43_2_001-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4548629; Eh
2-Oct-2021	/cyc/ox2 z_cyc_34_45_2_111-0x1	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.4046875; Eh
2-Oct-2021	/cyc/ox2 z_cyc_34_67_2_111-01x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3972717; Eh
2-Oct-2021	/cyc/ox2 z_cyc_34_76_2_111-01x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3989766; Eh
2-Oct-2021	/cyc/ox3 d_cyc_23_34_3_111-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1022.1478004; Eh

Showing results 1294 to 1313 of 4602 < previous next >