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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-16-t2-h2o/9b-cptjohnphos-16-t2-h2o-opt 9b-cptjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.57928995; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-55-tw-ref/3t-tbujohnphos-55-tw-ref-opt 3t-tbujohnphos-55-tw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1473.59334860; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-48-c-ref/3h-ptbu3-48-c-ref-opt 3h-ptbu3-48-c-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1092.95272977; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne08-ec3-bpinoh/3t-tbujohnphos-6cne08-ec3-bpinoh-orcasp 3t_tbujohnphos_6cne08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2358.20699568; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne01-ecrxt/3t-tbujohnphos-6cne01-ecrxt-orcasp 3t_tbujohnphos_6cne01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.90206066; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn03-c1/3t-tbujohnphos-6cn03-c1-orcasp 3t_tbujohnphos_6cn03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.01473768; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-42-p1/3d-pcpt3-42-p1-orcasp 3d-pcpt3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2441.15448852; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-98-lpd0/3e-pcy3-98-lpd0-orcasp 3e-pcy3-98-lpd0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1171.99773567; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-16-t2-h2o/3c-pipr3-16-t2-h2o-opt 3c-pipr3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.50636317; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-39-t2-lig/9e-pcbu3-39-t2-lig-opt 9e-pcbu3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2460.24742828; Eh |
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