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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
25-Feb-2021
//gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 OOH//gas_molsimps/Ru_31a_17/OOH LS Ru_31a_17_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
-1768.8113979; Eh
25-Feb-2021
//gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 OH//gas_molsimps/Ru_31a_17/OH LS Ru_31a_17_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
-1693.6709061; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_31a_1_//ht_paper_misc/mult_test_molsimps/Cr_31a_1_ OH//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/OH HS//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/OH/HS forw Cr_31a_1_OH_HS-f_3e-1
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1740.53186691; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_31a_1_//ht_paper_misc/mult_test_molsimps/Cr_31a_1_ OH//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/OH HS//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/OH/HS back Cr_31a_1_OH_HS-b_3e-1
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1740.53189221; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_/VAC LS Co_pbp_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
-1852.53337537; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_/OH LS Co_oct_desorbed_1_OH_LS-fromOOH
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1928.35116206; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_32a_31//ht_paper_misc/mult_test_molsimps/Co_32a_31 OH//ht_paper_misc/mult_test_molsimps/Co_32a_31/OH LS Co_32a_31_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
-1490.77015682; Eh
25-Feb-2021
//gas_molsimps Ru_32a_31//gas_molsimps/Ru_32a_31 OH//gas_molsimps/Ru_32a_31/OH LS Ru_32a_31_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
-1439.3746417; Eh
25-Feb-2021
//gas_molsimps Ru_31a_23//gas_molsimps/Ru_31a_23 OH//gas_molsimps/Ru_31a_23/OH LS Ru_31a_23_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
-1503.2910178; Eh
25-Feb-2021
//gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 OOH//gas_molsimps/Ru_31a_22/OOH LS Ru_31a_22_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
-1732.0959886; Eh
Results 151-160 of 2340 (Search time: 0.002 seconds).
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Author
1788
Craig, Michael
176
Phung, Quan
135
Navarro, Laia
99
Luthra, Mahika
97
Skjelstad, Bastian Bjerkem
38
Vidal, Daniel
7
Schön, Florian
Subject
874
Density functional calculations
836
Water splitting
765
Homogeneous catalysis
99
CO2 addition
99
CO2 insertion
99
Formate rearrangement
99
Proton transfer
99
Protonation
78
High-throughput screening
38
Iron
.
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