ioChem-BD Browse - University of Copenhagen: Search

Search

previous
1
...
12
13
14
15
16
17
18
...
20
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jun-2024	/push_sequence 3	Bro-Jørgensen, William	Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty	Geometry optimization	GGAPBE	-	-	-	-	-
	26-Jun-2024	/push_sequence 2	Bro-Jørgensen, William	Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty	Geometry optimization	GGAPBE	-	-	-	-	-
	3-Jan-2024	/EMACs/spin-polarized mo2_co	Bro-Jørgensen, William	Siesta; 5.0.0-alpha-73-ga645added	Geometry optimization	GGAPBE	-	-	-	-	-
	3-Jan-2024	/EMACs/spin-polarized mo2_ni	Bro-Jørgensen, William	Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty	Single point	GGAPBE	-	-	-	-	-
	3-Jan-2024	/EMACs/spin-polarized ru3_pyr	Bro-Jørgensen, William	Siesta; 5.0.0-alpha-73-ga645added	Single point	GGAPBE	-	-	-	-	-
	26-Jun-2024	/gaussian_without_au A_Stilb_trans	Bro-Jørgensen, William	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	6-31G(D)	-2643.63316956; Eh
	26-Jun-2024	/gaussian_without_au/single_point_energy A_BiPh_cis	Bro-Jørgensen, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM052X	DEF2TZVP	-2452.34984115; Eh
	26-Jun-2024	/gaussian_without_au A_Stilb_cis	Bro-Jørgensen, William	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	6-31G(D)	-2643.63313640; Eh
	26-Jun-2024	/gaussian_without_au/single_point_energy A_BiPh_trans	Bro-Jørgensen, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM052X	DEF2TZVP	-2452.34287071; Eh
	26-Jun-2024	/gaussian_without_au C_BiPh_Hex	Bro-Jørgensen, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-31G(D)	-2143.97586043; Eh

Results 141-150 of 195 (Search time: 0.003 seconds).