ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
18
19
20
21
22
23
24
...
1927
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Dec-2021	penconazole_CONF3_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1589.3980574; Eh
	15-Nov-2022	oxycarborxin_CONF1_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1219.2948911; Eh
	21-Dec-2021	penconazole_CONF50_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1589.3966354; Eh
	15-Nov-2022	carboxin_CONF8_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1068.7986904; Eh
	21-Dec-2021	penconazole_CONF61_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1589.3798356; Eh
	21-Dec-2021	penconazole_CONF9_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1589.3819731; Eh
	8-Mar-2021	syn_11_ap_7_-54	Merrill, Amy	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
	15-Nov-2022	carboxin_CONF12_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1068.7994662; Eh
	21-Dec-2021	penconazole_CONF23_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1589.4053318; Eh
	21-Dec-2021	penconazole_CONF25_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1589.4048729; Eh

Results 201-210 of 19263 (Search time: 0.003 seconds).