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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/base-reactants/base-reactants-pd2oac4/base-reactants-pd2oac4-opt base-reactants-pd2oac4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1168.24677984; Eh
26-Jan-2025
/base-reactants/base-reactants-oh2dioxane/base-reactants-oh2dioxane-orcasp base-reactants-oh2dioxane-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-689.28343900; Eh
26-Jan-2025
/base-reactants/base-reactants-oh1dioxane/base-reactants-oh1dioxane-orcasp base-reactants-oh1dioxane-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-382.46882864; Eh
26-Jan-2025
/base-reactants/base-reactants-pd3oac6/base-reactants-pd3oac6-orcasp base-reactants-pd3oac6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1750.09027317; Eh
26-Jan-2025
/base-reactants/base-reactants-pd4oac8/base-reactants-pd4oac8-orcasp base-reactants-pd4oac8-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2333.41651487; Eh
26-Jan-2025
/base-reactants/base-reactants-pd2oac4/base-reactants-pd2oac4-orcasp base-reactants-pd2oac4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1166.70258183; Eh
26-Jan-2025
/base-reactants/base-reactants-oh1dioxane/base-reactants-oh1dioxane-opt base-reactants-oh1dioxane-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-382.727015644; Eh
26-Jan-2025
/base-reactants/base-reactants-naphbpinoh/base-reactants-naphbpinoh-opt base-reactants-naphbpinoh-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-870.790849685; Eh
26-Jan-2025
/base-reactants/base-reactants-oh0dioxane/base-reactants-oh0dioxane-opt base-reactants-oh0dioxane-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-75.5754021460; Eh
26-Jan-2025
/base-reactants/base-reactants-obpin/base-reactants-obpin-opt base-reactants-obpin-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-485.624267655; Eh
Results 2691-2700 of 5215 (Search time: 0.004 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF