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Showing results 283 to 302 of 867 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
2-Oct-2021	/cyc/ox3 d_cyc_23_43_3_111-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1022.1514878; Eh
2-Oct-2021	/cyc/ox3 d_cyc_34_34_3_111-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1022.2236824; Eh
2-Oct-2021	/cyc/ox3 d_cyc_34_43_3_111-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1022.2299713; Eh
3-Jan-2023	DHI-Me_S0_Min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-311G(D,P)	-1325.20473245; Eh
23-Sep-2021	dhi_dimers	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1027.1509686; Eh
3-Jan-2023	IQ-Me_anion_D0_Min	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UPBE1PBE	6-311G(D,P)	-1322.97065748; Eh

Showing results 283 to 302 of 867 < previous next >