ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
6
7
8
9
10
11
12
...
25
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Nov-2022	DMA_C2-C6_35_reactant_MN15_def2-QZVPP_gas	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	DEF2QZVPP	-1760.67104108; Eh
	22-Nov-2022	NH2_C2-C5_35_product_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	DEF2SVP	-1601.91788159; Eh
	22-Nov-2022	DMA_C3_35_TS2_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2SVP	-1625.03359591; Eh
	22-Nov-2022	OCH3_C2-C6_35_product_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	DEF2SVP	-1720.03453657; Eh
	22-Nov-2022	SH_C2-C6_35_TS1_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2SVP	-2287.23472768; Eh
	22-Nov-2022	DMA_C4_33_TS1_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RMN15	DEF2SVP	-1625.08457754; Eh
	22-Nov-2022	DMA_C8_33_product_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	DEF2SVP	-1625.08454997; Eh
	22-Nov-2022	OCH3_C2-C5_33_TS_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RMN15	DEF2SVP	-1719.96222394; Eh
	22-Nov-2022	DMA_C5_35_product_MN15_def2-SVP	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	DEF2SVP	-1625.09768390; Eh
	22-Nov-2022	DMA_C2-C6_3_5_INT_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSDT_SIN	Ahmed, Yusef	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	def2-QZVPP; def2-QZVPP/C	-1754.39758263; Eh

Results 81-90 of 243 (Search time: 0.002 seconds).