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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_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 | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 VAC//gas_molsimps/Ru_31a_20/VAC LS Ru_31a_20_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 | -1597.1230721; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 OOH//gas_molsimps/Ru_31a_20/OOH LS Ru_31a_20_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 | -1748.0945732; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_1_//gas_molsimps/Ru_31a_1_ OOH//gas_molsimps/Ru_31a_1_/OOH LS Ru_31a_1_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 | -1822.990846; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_19//gas_molsimps/Ru_31a_19 VAC//gas_molsimps/Ru_31a_19/VAC LS Ru_31a_19_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 | -1613.136667; 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 |
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