ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
...
17
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Oct-2021	/P2BMe24_system B_c-P2BMe24	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P) GENECP	-4810.9505844; Eh
	4-Oct-2021	/dnppe_system dnppe	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P) GENECP	-1235.1713516; Eh
	4-Oct-2021	/dnppe_system F-dnppe	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P) GENECP	-2986.3372495; Eh
	2-Sep-2023	/Me_radical_addn/2iodomxylene 2iodomxylene_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	DEF2TZVP	-606.9811594; Eh
	2-Sep-2023	/P_radicals/PPh3/PPh3+Ph-rad_TS PPh3+Ph-rad_TS_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-1266.923507; Eh
	2-Sep-2023	/P_radicals/PPh3/PPh4-cat PPh4-cat_tzvp-as-rad	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-1266.9510636; Eh
	2-Sep-2023	/P_radicals/PPh3/PPh4-rad PPh4-rad_tzvp-as-cat	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-1266.8477122; Eh
	2-Sep-2023	/P_radicals/PPh3/PPh3+Ph-rad_TS PPh3+Ph-rad_TS	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UMN15L	DEF2SVP	-1266.05023127; Eh
	2-Sep-2023	/P_radicals/PPh3/PPh4-rad PPh4-rad_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-1266.9563468; Eh
	2-Sep-2023	/P_radicals/PPh3/PPh4-cat PPh4-cat_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	DEF2TZVP	-1266.8584273; Eh

Results 21-30 of 170 (Search time: 0.002 seconds).