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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-06-c2-h2o/9a-cbujohnphos-06-c2-h2o-opt 9a-cbujohnphos-06-c2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2032.08883791; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3/9a-cbujohnphos-08-c3-boh3-opt 9a-cbujohnphos-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2032.09352549; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-09-c3/9a-cbujohnphos-09-c3-opt 9a-cbujohnphos-09-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1780.02469913; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-07-ts-c2-c3/9a-cbujohnphos-07-ts-c2-c3-orcasp 9a-cbujohnphos-07-ts-c2-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2029.93665278; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-06-c2-h2o/9a-cbujohnphos-06-c2-h2o-orcasp 9a-cbujohnphos-06-c2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2029.94491839; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3/9a-cbujohnphos-08-c3-boh3-orcasp 9a-cbujohnphos-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2029.94471821; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-05-c2/9a-cbujohnphos-05-c2-orcasp 9a-cbujohnphos-05-c2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1953.68559724; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-09-c3/9a-cbujohnphos-09-c3-orcasp 9a-cbujohnphos-09-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1777.99703688; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-02-ts-rxt-c1/9a-cbujohnphos-02-ts-rxt-c1-opt 9a-cbujohnphos-02-ts-rxt-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1955.70949356; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-04-ts-c1-c2/9a-cbujohnphos-04-ts-c1-c2-opt 9a-cbujohnphos-04-ts-c1-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1955.72469228; Eh
Results 3211-3220 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