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
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
...
18
19
20
21
22
23
24
...
297
next
Item hits:
Preview
Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
25-Feb-2021
//gas_molsimps Mn_3a1_20//gas_molsimps/Mn_3a1_20 OH//gas_molsimps/Mn_3a1_20/OH HS Mn_3a1_20_OH_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
-1683.0168449; Eh
25-Feb-2021
//gas_molsimps Mn_32a_31//gas_molsimps/Mn_32a_31 VAC//gas_molsimps/Mn_32a_31/VAC HS Mn_32a_31_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
-1373.5915116; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_3a1_1_//ht_paper_misc/mult_test_molsimps/Co_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Co_3a1_1_/VAC LS Co_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
-1723.39414976; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_3a1_1_//ht_paper_misc/mult_test_molsimps/Co_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Co_3a1_1_/VAC HS Co_3a1_1_VAC_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
-1723.39464446; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_3a1_1_//ht_paper_misc/mult_test_molsimps/Co_3a1_1_ OH//ht_paper_misc/mult_test_molsimps/Co_3a1_1_/OH LS Co_3a1_1_OH_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
-1799.21959135; Eh
25-Feb-2021
//gas_molsimps Ru_31a_24//gas_molsimps/Ru_31a_24 OH//gas_molsimps/Ru_31a_24/OH LS Ru_31a_24_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
-1349.6316295; Eh
25-Feb-2021
//gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 VAC//gas_molsimps/Ru_31a_17/VAC LS Ru_31a_17_VAC_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
-1617.8259774; Eh
25-Feb-2021
//gas_molsimps Ru_31a_16//gas_molsimps/Ru_31a_16 VAC//gas_molsimps/Ru_31a_16/VAC LS Ru_31a_16_VAC_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
-1771.4862984; Eh
25-Feb-2021
//gas_molsimps Ru_31a_13//gas_molsimps/Ru_31a_13 OOH//gas_molsimps/Ru_31a_13/OOH LS Ru_31a_13_OOH_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
-1954.4674451; Eh
25-Feb-2021
//gas_molsimps Ru_31a_12//gas_molsimps/Ru_31a_12 VAC//gas_molsimps/Ru_31a_12/VAC LS Ru_31a_12_VAC_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
-1350.78307; Eh
Results 201-210 of 2970 (Search time: 0.001 seconds).
Discover
Subject
968
Density functional calculations
968
Water splitting
885
Homogeneous catalysis
120
Heterogeneous catalysis
83
High-throughput screening
Method
1788
UTPSSh
526
UM06L
439
UB3LYP
97
DFT
26
RTPSSh
8
UBP86
7
RB3LYP
6
RBP86
2
RM06L