ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
115
116
117
118
119
120
121
...
192
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2025	picarbutrazox_E_CONF396_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1384.97028626; Eh
	23-Mar-2025	picarbutrazox_E_CONF38_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1384.97210349; Eh
	23-Mar-2025	picarbutrazox_E_CONF39_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1384.97174791; Eh
	23-Mar-2025	picarbutrazox_E_CONF37_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1384.97117088; Eh
	23-Mar-2025	picarbutrazox_E_CONF394_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1384.97078280; Eh
	23-Mar-2025	cyflufenamid_CONF14_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1532.0425133; Eh
	23-Mar-2025	cyflufenamid_CONF1_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1532.0425136; Eh
	23-Mar-2025	cyflufenamid_CONF253_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)	-1532.0640509; Eh
	23-Mar-2025	cyflufenamid_CONF236_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)	-1532.064066; Eh
	23-Mar-2025	cyflufenamid_CONF233_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)	-1532.0640654; Eh

Results 1171-1180 of 1915 (Search time: 0.001 seconds).