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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 Mn_oct_desorbed_5_//gas_molsimps/Mn_oct_desorbed_5_ VAC Mn_pbp_5_VAC_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
-1625.6998622; Eh
25-Feb-2021
//gas_molsimps Mn_oct_desorbed_3_//gas_molsimps/Mn_oct_desorbed_3_ VAC Mn_pbp_3_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
-1641.6953795; Eh
25-Feb-2021
//gas_molsimps Mn_3a1_20//gas_molsimps/Mn_3a1_20 OOH//gas_molsimps/Mn_3a1_20/OOH HS Mn_3a1_20_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
-1758.1542241; Eh
25-Feb-2021
//gas_molsimps Mn_32a_31//gas_molsimps/Mn_32a_31 OH//gas_molsimps/Mn_32a_31/OH HS Mn_32a_31_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
-1449.4125504; Eh
25-Feb-2021
//gas_molsimps Mn_31a_26//gas_molsimps/Mn_31a_26 OOH//gas_molsimps/Mn_31a_26/OOH HS Mn_31a_26_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
-1699.1876784; Eh
25-Feb-2021
//gas_molsimps Mn_31a_24//gas_molsimps/Mn_31a_24 VAC//gas_molsimps/Mn_31a_24/VAC HS Mn_31a_24_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
-1283.8548628; 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 OH//ht_paper_misc/mult_test_molsimps/Mn_31a_29/OH LS Mn_31a_29_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
-1454.43408372; 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 OH//ht_paper_misc/mult_test_molsimps/Mn_31a_29/OH HS Mn_31a_29_OH_HSb
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1454.45596454; 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_ OH//ht_paper_misc/mult_test_molsimps/Ru_31a_1_/OH LS Ru_31a_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
-1748.06381857; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Ni_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Ni_oct_desorbed_1_/OH LS Ni_oct_desorbed_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
-1952.53837913; Eh
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