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Issue Date
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Calculation type
Method(s)
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Energy
Solv.
Vibr.
Orb.
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 OH//ht_paper_misc/mult_test_molsimps/Ni_32a_31/OH HS Ni_32a_31_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
-1514.92646760; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Fe_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Fe_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Fe_oct_desorbed_1_/VAC LS Fe_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
-1830.90371850; 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 Mn_31a_29//ht_paper_misc/mult_test_molsimps/Mn_31a_29 VAC//ht_paper_misc/mult_test_molsimps/Mn_31a_29/VAC HS Mn_31a_29_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
-1378.64757413; 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_ OH//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_/OH HS Ru_3a1_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
-1747.90170213; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_32a_31//ht_paper_misc/mult_test_molsimps/Ru_32a_31 OH//ht_paper_misc/mult_test_molsimps/Ru_32a_31/OH LS Ru_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
-1439.61041481; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_/VAC HS Mn_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
-1811.45517623; 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 OH//ht_paper_misc/mult_test_molsimps/Cr_32a_31/OH HS Cr_32a_31_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
-1432.08235286; 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
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