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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //gas_molsimps Ru_31a_14//gas_molsimps/Ru_31a_14 VAC//gas_molsimps/Ru_31a_14/VAC LS Ru_31a_14_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 | -1787.4902258; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_13//gas_molsimps/Ru_31a_13 VAC//gas_molsimps/Ru_31a_13/VAC LS Ru_31a_13_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 | -1803.502557; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_10//gas_molsimps/Ru_31a_10 OH//gas_molsimps/Ru_31a_10/OH LS Ru_31a_10_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 | -1733.9485578; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_oct_desorbed_5_ Ni_pbp_5_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 | -1691.0192369; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_oct_desorbed_4_//gas_molsimps/Ni_oct_desorbed_4_ OH//gas_molsimps/Ni_oct_desorbed_4_/OH LS Ni_oct_desorbed_4_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 | -1920.4428333; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_3a1_10//gas_molsimps/Ni_3a1_10 OH//gas_molsimps/Ni_3a1_10/OH LS Ni_3a1_10_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 | -1809.2956797; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_32a_34//gas_molsimps/Ni_32a_34 OOH//gas_molsimps/Ni_32a_34/OOH HS Ni_32a_34_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 | -1531.0081291; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_32a_31//gas_molsimps/Ni_32a_31 OH//gas_molsimps/Ni_32a_31/OH LS Ni_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 | -1514.7118373; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_28//gas_molsimps/Ni_31a_28 VAC//gas_molsimps/Ni_31a_28/VAC HS Ni_31a_28_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 | -1597.5562341; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_24//gas_molsimps/Ni_31a_24 OOH//gas_molsimps/Ni_31a_24/OOH LS Ni_31a_24_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 | -1500.1363511; Eh |
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