ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
3
4
5
6
7
8
9
...
25
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2023	H-Tyra_(FeC50N6H50O4Cl)_	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	GENECP	-3149.33980667; Eh
	5-Jun-2022	enoneTS-IRC-R-triplet	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1630.78554740; Eh
	5-Jun-2022	enoneTS-IRC-P-triplet	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1630.77364373; Eh
	5-Jun-2022	IM5-dashdash-triplet	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1630.76159568; Eh
	5-Jun-2022	IM5-dash-triplet	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1630.72948501; Eh
	5-Jun-2022	Cu_RingOpeningTS-IRC-P-noAcOH	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2291.98368317; Eh
	5-Jun-2022	Cu_RingOpeningTS-quartet-R	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2520.91069623; Eh
	5-Jun-2022	Cu_RingOpeningTS-IRC-R	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2520.97690286; Eh
	5-Jun-2022	Cu_RingOpeningTS-IRC-P	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2520.94800318; Eh
	5-Jun-2022	cuoac2	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2097.03547352; Eh

Results 51-60 of 248 (Search time: 0.001 seconds).