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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 Fe_31a_23//gas_molsimps/Fe_31a_23 OH//gas_molsimps/Fe_31a_23/OH HS Fe_31a_23_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 | -1532.8153161; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_18//gas_molsimps/Fe_31a_18 VAC//gas_molsimps/Fe_31a_18/VAC HS Fe_31a_18_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 | -1493.7329936; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_11//gas_molsimps/Fe_31a_11 OH//gas_molsimps/Fe_31a_11/OH HS Fe_31a_11_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 | -1609.8220096; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_oct_desorbed_4_ Cr_pbp_4_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 | -1761.7461097; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_8_//gas_molsimps/Cr_3a1_8_ VAC//gas_molsimps/Cr_3a1_8_/VAC HS Cr_3a1_8_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 | -1666.580342; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_4_//gas_molsimps/Cr_3a1_4_ VAC//gas_molsimps/Cr_3a1_4_/VAC HS//gas_molsimps/Cr_3a1_4_/VAC/HS forw Cr_3a1_4_VAC_HS-continue-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 | -1632.4465277; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_3_//gas_molsimps/Cr_3a1_3_ VAC//gas_molsimps/Cr_3a1_3_/VAC HS Cr_3a1_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 | -1494.8052779; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_30//gas_molsimps/Cr_3a1_30 VAC//gas_molsimps/Cr_3a1_30/VAC HS Cr_3a1_30_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 | -1207.276135; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_32a_35//gas_molsimps/Cr_32a_35 VAC//gas_molsimps/Cr_32a_35/VAC HS//gas_molsimps/Cr_32a_35/VAC/HS back Cr_32a_35_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 | -1238.1736339; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_31a_5_//gas_molsimps/Cr_31a_5_ OH//gas_molsimps/Cr_31a_5_/OH HS Cr_31a_5_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 | -1554.6400397; Eh |
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