ioChem-BD Browse - UdG: Browsing Browse

Browsing by Subject Melanine

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 21 to 40 of 780 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Oct-2021	/cyc/ox1 d_cyc_34_34_1_100-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.7079948; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_43_1_010-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.714869; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_43_1_100-100	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6995592; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_45_1_100-1x0	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6416987; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_54_1_010-1x0	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6421573; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_54_1_100-1x0	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6247421; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_67_1_010-10x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6323126; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_67_1_100-10x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6191406; Eh
2-Oct-2021	/cyc/ox1 d_cyc_34_76_1_100-10x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6396306; Eh
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

Showing results 21 to 40 of 780 < previous next >