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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Aug-2020 | SiW11Ni-NHOH | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4269.73475960; Eh | |||
 | 18-Aug-2020 | SiW11Ni-HNO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4269.11017373; Eh | |||
 | 18-Aug-2020 | SiW11Ni-NO | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4268.50917489; Eh | |||
 | 18-Aug-2020 | SiW11Ni-NH2OH | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4270.37610380; Eh | |||
 | 18-Aug-2020 | SiW11Ni-NH2-H2O | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4270.96918135; Eh | |||
 | 18-Aug-2020 | SiW11Ni-NH4 | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4272.12318732; Eh | |||
 | 9-Nov-2022 | IM2_prime_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -3360.95177504; Eh | |||
 | 9-Nov-2022 | IM2_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -3360.95711738; Eh | |||
 | 9-Nov-2022 | TS1_prime_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -3360.95067765; Eh | |||
 | 9-Nov-2022 | CoCpOAc_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -1999.71577334; Eh |
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