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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 VAC//ht_paper_misc/mult_test_molsimps/Co_32a_31/VAC LS Co_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 | -1414.95111153; 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_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_19//gas_molsimps/Ru_31a_19 OH//gas_molsimps/Ru_31a_19/OH LS Ru_31a_19_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 | -1688.9652801; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_16//gas_molsimps/Ru_31a_16 OOH//gas_molsimps/Ru_31a_16/OOH LS Ru_31a_16_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 | -1922.4714105; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_15//gas_molsimps/Ru_31a_15 VAC//gas_molsimps/Ru_31a_15/VAC LS Ru_31a_15_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 | -1633.8313707; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_14//gas_molsimps/Ru_31a_14 OH//gas_molsimps/Ru_31a_14/OH LS Ru_31a_14_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 | -1863.3335523; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_3a1_16//gas_molsimps/Ni_3a1_16 OOH//gas_molsimps/Ni_3a1_16/OOH LS Ni_3a1_16_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 | -1997.8172554; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_32a_31//gas_molsimps/Ni_32a_31 OOH//gas_molsimps/Ni_32a_31/OOH HS//gas_molsimps/Ni_32a_31/OOH/HS forw Ni_32a_31_OOH_HSb-f_3e-1gas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1589.860554; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_2_//gas_molsimps/Ni_31a_2_ OOH//gas_molsimps/Ni_31a_2_/OOH LS Ni_31a_2_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 | -1882.3374109; Eh |
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