ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
6
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2023	CMS1-co2-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11663.12192259; Eh
	21-Jun-2023	CMS1-bare-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11474.62362290; Eh
	21-Jun-2023	guest-water	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	DFT	def2-TZVP	-76.37725426959; Eh
	21-Jun-2023	guest-co2	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	DFT	def2-TZVP	-188.4802368292; Eh
	21-Jun-2023	CMS1-co2-4water-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11968.72662861; Eh
	21-Jun-2023	CMS1-6water-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11933.06136997; Eh
	21-Jun-2023	CMS1-5water-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11856.64372231; Eh
	21-Jun-2023	CMS1-4water-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11780.23284482; Eh
	21-Jun-2023	CMS1-amine-water-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11551.02550903; Eh
	21-Jun-2023	CMS1-2water-cluster-opt	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-11627.42506738; Eh

Results 1-10 of 55 (Search time: 0.001 seconds).