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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Sep-2025	/1st_Condensation 1a	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1004.5055575; Eh
2-Sep-2025	/1st_Condensation 1o	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1004.5109152; Eh
2-Sep-2025	/1st_Condensation 2TS_HAT-1a	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1428.5591499; Eh
2-Sep-2025	/1st_Condensation 2TS_HAT-1o	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1333.9753947; Eh
2-Sep-2025	/1st_Condensation 2TS_RA-1a	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1428.5622567; Eh
2-Sep-2025	/1st_Condensation 2TS_RA-1o	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1333.9769581; Eh
2-Sep-2025	/1st_Condensation C1a	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1428.6052435; Eh
2-Sep-2025	/1st_Condensation C1o	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1428.6002768; Eh
2-Sep-2025	/2ndCondensation 2TS_HAT_2a	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1931.1880872; Eh
2-Sep-2025	/2ndCondensation 2TS_HAT_2o	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1931.192747; Eh
2-Sep-2025	/2ndCondensation 2TS_RA-2o	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1601.8209979; Eh
2-Sep-2025	/2ndCondensation 2TS_RA_2a	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-2025.7880259; Eh
2-Sep-2025	/2ndCondensation C2a	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-2025.825432; Eh
2-Sep-2025	/2ndCondensation C2o	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-2025.8211746; Eh
2-Sep-2025	/3rd_Condensation 2TS_HAT_3a	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-2604.5291639; Eh
2-Sep-2025	/3rd_Condensation 2TS_HAT_3o	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-2604.5535677; Eh
2-Sep-2025	/3rd_Condensation 2TS_RA_3a	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-2699.113204; Eh
2-Sep-2025	/3rd_Condensation 2TS_RA_3o	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM06; UM062X; UPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-2699.1307901; Eh
2-Sep-2025	/3rd_Condensation A1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM06; RM062X; RPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1005.2164418; Eh
2-Sep-2025	/3rd_Condensation A2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06; RM062X; RPBE1PBE	6-31+G(D,P) 6-311++G(3D,2P)	-1602.4009606; Eh

Showing results 1 to 20 of 100 next >