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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 Ni_3a1_16//gas_molsimps/Ni_3a1_16 VAC//gas_molsimps/Ni_3a1_16/VAC HS//gas_molsimps/Ni_3a1_16/VAC/HS back Ni_3a1_16_VAC_HS-b_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 | -1846.8804653; 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_3a1_10//gas_molsimps/Ni_3a1_10 VAC//gas_molsimps/Ni_3a1_10/VAC HS Ni_3a1_10_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 | -1733.4947527; 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_35//gas_molsimps/Ni_32a_35 VAC//gas_molsimps/Ni_32a_35/VAC HS Ni_32a_35_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 | -1321.0998713; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_32a_35//gas_molsimps/Ni_32a_35 OH//gas_molsimps/Ni_32a_35/OH LS//gas_molsimps/Ni_32a_35/OH/LS back Ni_32a_35_OH_LS-b_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 | -1396.8868095; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_32a_34//gas_molsimps/Ni_32a_34 VAC//gas_molsimps/Ni_32a_34/VAC HS Ni_32a_34_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 | -1380.054132; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_32a_34//gas_molsimps/Ni_32a_34 OH//gas_molsimps/Ni_32a_34/OH LS Ni_32a_34_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 | -1455.8394555; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_2_//gas_molsimps/Ni_31a_2_ VAC//gas_molsimps/Ni_31a_2_/VAC HS Ni_31a_2_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 | -1731.4068785; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_2_//gas_molsimps/Ni_31a_2_ OH//gas_molsimps/Ni_31a_2_/OH LS Ni_31a_2_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 | -1807.1765182; Eh |
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