ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
212
213
214
215
216
217
218
...
462
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Feb-2022	pyrifenox_E_CONF56_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1645.84635979; Eh
	10-Feb-2022	pyrifenox_Z_CONF12_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1645.86357843; Eh
	10-Feb-2022	pyrisoxazole_RS_CONF28_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)	-1265.1531871; Eh
	10-Feb-2022	pefurazoate_CONF514_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)	-1165.3638825; Eh
	10-Feb-2022	pefurazoate_CONF55_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)	-1165.3647074; Eh
	10-Feb-2022	pefurazoate_CONF64_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)	-1165.3647079; Eh
	10-Feb-2022	pefurazoate_CONF673_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)	-1165.3607039; Eh
	10-Feb-2022	pefurazoate_CONF828_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)	-1165.3639816; Eh
	10-Feb-2022	pefurazoate_CONF93_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)	-1165.3653794; Eh
	10-Feb-2022	pyrisoxazole_RS_CONF9_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)	-1265.1550649; Eh

Results 2141-2150 of 4613 (Search time: 0.003 seconds).