ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
16
17
18
19
20
21
22
...
23
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Mar-2023	RhCl2(p-cym)(MeOH)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1519.09984549; Eh
	2-Mar-2023	TS1C4(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1894.65331028; Eh
	2-Mar-2023	TS1C3(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-1894.65027231; Eh
	2-Mar-2023	TS1C3(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1894.66862196; Eh
	2-Mar-2023	PC4	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVPP	-1145.17702662; Eh
	28-Jun-2023	PC_O	Yohei, Kametani	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	GEN	-4251.74294437; Eh
	28-Jun-2023	TS_O	Yohei, Kametani	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	GEN	-4251.73723035; Eh
	2-Mar-2023	IM3C4(S)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-6125.0564171; Eh
	2-Mar-2023	IM2C3(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-5896.41967354; Eh
	2-Mar-2023	IM3C4(T)	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVPP	-6125.11192150; Eh

Results 181-190 of 230 (Search time: 0.002 seconds).