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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-46-ub-ref 2j-ptbu3-46-ub-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2183.52915998; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-17-ts-t2-t3 3g-sphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.12449371; Eh | |||
 | 6-Aug-2024 | /2k-pad3/2k-pad3-08-c3-boh3 2k-pad3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.97178101; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-bpinoh2 base-reactants-bpinoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -561.52643583; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-50-cl-ref 2j-ptbu3-50-cl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1906.61462724; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-02-ts-rxt-c1 2g-pcy3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.70441320; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-01-rxt 2e-pipr3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1536.19042303; Eh | |||
 | 6-Aug-2024 | /base-catalysis/base-catalysis-10-ts-naphbpinoh-ts0 base-catalysis-10-ts-naphbpinoh-ts0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -869.86681570; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-06-c2-h2o 3c-phdavephos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.14339243; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-70-c2dim 2j-ptbu3-70-c2dim-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2800.36393487; Eh |
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