Skip navigation
Browse
Communities
& Collections
Browse Items by:
Issue Date
Author
Title
Subject
Sign on to:
Create module
Browse module
Receive email
updates
Edit Profile
Barcelona Supercomputing Center
Search
Search:
All of Browse
BSC host
for
Current filters:
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
Start a new search
Add filters:
Use filters to refine the search results.
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
previous
1
...
23
24
25
26
27
28
29
...
179
next
Item hits:
Preview
Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Fe_3a1_1_//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_/VAC LS Fe_3a1_1_VAC_LS
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1701.77329677; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Cr_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Cr_oct_desorbed_1_/OH HS Cr_oct_desorbed_1_OH_HS
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1869.67422706; Eh
25-Feb-2021
//gas_molsimps Mn_31a_17//gas_molsimps/Mn_31a_17 OOH//gas_molsimps/Mn_31a_17/OOH HS Mn_31a_17_OOH_HSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1778.8442835; Eh
25-Feb-2021
//gas_molsimps Mn_31a_15//gas_molsimps/Mn_31a_15 VAC//gas_molsimps/Mn_31a_15/VAC HS Mn_31a_15_VAC_HSbbgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1643.8990509; Eh
25-Feb-2021
//gas_molsimps Fe_41a_2_//gas_molsimps/Fe_41a_2_ OH//gas_molsimps/Fe_41a_2_/OH LS Fe_41a_2_OH_LS-cartesiangas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1589.7449545; Eh
25-Feb-2021
//gas_molsimps Fe_3a1_28//gas_molsimps/Fe_3a1_28 VAC//gas_molsimps/Fe_3a1_28/VAC HS Fe_3a1_28_VAC_HSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1551.7013484; Eh
25-Feb-2021
//gas_molsimps Fe_3a1_1_//gas_molsimps/Fe_3a1_1_ VAC//gas_molsimps/Fe_3a1_1_/VAC HS Fe_3a1_1_VAC_HSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1701.560973; Eh
25-Feb-2021
//gas_molsimps Fe_3a1_1_//gas_molsimps/Fe_3a1_1_ OH//gas_molsimps/Fe_3a1_1_/OH LS Fe_3a1_1_OH_LSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1777.395661; Eh
25-Feb-2021
//gas_molsimps Fe_3a1_19//gas_molsimps/Fe_3a1_19 OOH//gas_molsimps/Fe_3a1_19/OOH HS Fe_3a1_19_OOH_HSbgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1793.6244402; Eh
25-Feb-2021
//gas_molsimps Fe_3a1_17//gas_molsimps/Fe_3a1_17 VAC//gas_molsimps/Fe_3a1_17/VAC HS Fe_3a1_17_VAC_HSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1647.3834418; Eh
Results 251-260 of 1788 (Search time: 0.001 seconds).
Discover
Subject
836
Density functional calculations
836
Water splitting
758
Homogeneous catalysis
78
High-throughput screening
