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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-25-ts-t5-t6/3v-tbudavephos-25-ts-t5-t6-orcasp 3v-tbudavephos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2165.79446849; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-10-ts-c3-c4/3q-ruphos-10-ts-c3-c4-orcasp 3q-ruphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.89846356; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-08-c3-boh3/3e-pcy3-08-c3-boh3-orcasp 3e-pcy3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.95691976; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn15-t2/3h-ptbu3-6cn15-t2-orcasp 3h_ptbu3_6cn15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.09230010; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-13-t1/9h-pme3-13-t1-orcasp 9h-pme3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.52764686; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome08-c3-boh3/3t-tbujohnphos-6ome08-c3-boh3-opt 3t_tbujohnphos_6ome08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2148.83411015; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-07-ts-c2-c3/3j-iprjohnphos-07-ts-c2-c3-opt 3j-iprjohnphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.06390053; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-08-c3-boh3/3g-ptbu2cy-08-c3-boh3-opt 3g-ptbu2cy-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.50509849; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee03-ec1/3h-ptbu3-6omee03-ec1-opt 3h_ptbu3_6omee03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.35819726; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-05-c2/9e-pcbu3-05-c2-opt 9e-pcbu3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.25879885; Eh |
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