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Issue Date
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Calculation type
Method(s)
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Energy
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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 HS Co_pbp_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
-1852.55680978; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Fe_32a_35//ht_paper_misc/mult_test_molsimps/Fe_32a_35 VAC//ht_paper_misc/mult_test_molsimps/Fe_32a_35/VAC HS//ht_paper_misc/mult_test_molsimps/Fe_32a_35/VAC/HS forw Fe_32a_35_VAC_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
-1275.34960964; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_3a1_1_//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_/VAC HS Ru_3a1_1_VAC_HS
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
-
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)
-1672.16312257; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_31a_1_//ht_paper_misc/mult_test_molsimps/Ru_31a_1_ VAC//ht_paper_misc/mult_test_molsimps/Ru_31a_1_/VAC LS Ru_31a_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
-1672.24489513; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_32a_31//ht_paper_misc/mult_test_molsimps/Ni_32a_31 VAC//ht_paper_misc/mult_test_molsimps/Ni_32a_31/VAC HS Ni_32a_31_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
-1439.16028802; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_32a_31//ht_paper_misc/mult_test_molsimps/Cr_32a_31 VAC//ht_paper_misc/mult_test_molsimps/Cr_32a_31/VAC LS Cr_32a_31_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
-1356.17198023; 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_ VAC//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC HS//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC/HS forw Cr_31a_1_VAC_HS-f_3e-1
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
-
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)
-1664.68385903; Eh
25-Feb-2021
//ht_paper_misc h2_h2o_tpssh//ht_paper_misc/h2_h2o_tpssh H2 tpssh-H2
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
RTPSSh
6-31G(D,P) GEN
-1.17503497611; Eh
25-Feb-2021
//ht_paper_misc h2_h2o_b3lyp//ht_paper_misc/h2_h2o_b3lyp H2 b3lyp-H2
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
RB3LYP
6-31G(D,P) GEN
-1.17586644520; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_/OH HS Ru_oct_desorbed_1_OH_HS
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
-
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)
-1877.11530179; Eh
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UM06L
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UBP86
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6
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